<div dir="ltr"><div dir="ltr"><div dir="ltr"><br clear="all"><div>Dear QE users,</div><div><br></div><div>I calculated the Lodwin analysis of a BODIPY molecule. If I understood correctly, to obtain the partial charges, I have to subtract the total charge with the anticipated number of electrons.</div><div>However, by doing so, I noticed that fluorines own positive partial charge and hydrogen negative partial charge. I guess it should be opposite.</div><div>Am I doing something wrong? </div><div>Here the total charge, partial charge and below the coordinates of the structure.</div><div>Thanks.</div><div><br></div><div>Paolo</div><div> <br></div><div><table border="0" cellpadding="0" cellspacing="0" width="463" style="border-collapse:collapse;width:348pt">
<colgroup><col width="85" style="width:64pt">
<col width="254" style="width:191pt">
<col width="124" style="width:93pt">
</colgroup><tbody><tr height="21" style="height:15.6pt">
<td height="21" class="gmail-xl65" width="85" style="height:15.6pt;width:64pt;font-size:12pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">Element</td>
<td class="gmail-xl65" width="254" style="width:191pt;font-size:12pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">Total Charge (from Lodwin
Analysis)</td>
<td class="gmail-xl65" width="124" style="width:93pt;font-size:12pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">Partial Charge</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">B</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">2.375</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.625</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">N</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">5.1304</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1304</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">3.8606</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.1394</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">3.9568</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.0432</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">3.8606</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.1394</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">N</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">5.13</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.13</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">3.9493</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.0507</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">4.1393</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1393</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">4.1395</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1395</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">4.1326</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1326</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">H</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.7777</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.2223</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">4.1326</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1326</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">H</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.7778</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.2222</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">4.1317</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1317</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">H</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.7699</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.2301</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">H</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.7699</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.2301</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">H</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.7702</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.2298</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">4.1696</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1696</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">3.893</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.107</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">4.1698</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1698</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">3.893</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.107</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">F</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">7.3363</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.3363</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">F</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">7.3371</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.3371</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">4.1772</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1772</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">C</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">4.1773</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.1773</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">H</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.7659</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.2341</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">H</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.7542</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.2458</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">H</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.7659</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.2341</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">H</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">0.7541</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.2459</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">Br</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">6.8341</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.1659</td>
</tr>
<tr height="19" style="height:14.4pt">
<td height="19" class="gmail-xl63" style="height:14.4pt;font-weight:700;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">Br</td>
<td class="gmail-xl64" align="right" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">6.8342</td>
<td align="right" style="padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:Calibri,sans-serif;vertical-align:bottom;border:none;white-space:nowrap">-0.1658</td>
</tr>
</tbody></table><br></div><div>Coordinates Structure</div><div><div>ATOMIC_POSITIONS (angstrom)</div><div>B 17.439513804 25.625322834 20.973045091</div><div>N 16.882879284 26.046299295 19.588650891</div><div>C 17.611417570 26.577761866 18.547638252</div><div>C 18.981473543 26.847480834 18.679994501</div><div>C 19.627787526 26.552801209 19.889428726</div><div>N 18.946313574 25.987021043 20.943865411</div><div>C 19.725048002 27.421306063 17.572506985</div><div>C 20.966884035 26.898825182 17.199885814</div><div>C 19.215753256 28.507049461 16.854272118</div><div>C 21.672475010 27.442583578 16.143363528</div><div>H 21.355632883 26.025431956 17.736034285</div><div>C 19.928670364 29.053299943 15.803815775</div><div>H 18.258129871 28.943219988 17.161656267</div><div>C 21.158317994 28.523222279 15.442553524</div><div>H 22.636034674 27.008532757 15.854570202</div><div>H 19.522552264 29.915432507 15.263514196</div><div>H 21.720598110 28.955759334 14.608217851</div><div>C 16.755699795 26.709363581 17.431198041</div><div>C 15.626387791 25.867384471 19.148113264</div><div>C 20.961586499 26.780304609 20.296707620</div><div>C 19.816776014 25.851045266 21.957660446</div><div>F 16.805285541 26.335760829 21.963860569</div><div>F 17.299909483 24.267118687 21.135505695</div><div>C 15.503982739 26.269192895 17.814655089</div><div>C 21.080018363 26.329060350 21.596854814</div><div>H 21.734290190 27.249658971 19.687403597</div><div>H 21.957537020 26.337873981 22.242787824</div><div>H 17.056054376 27.071432630 16.447685129</div><div>H 14.590507636 26.219539022 17.222738922</div><div>Br 19.337204180 25.130245441 23.585145081</div><div>Br 14.294364702 25.162791887 20.209885331</div></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Paolo Costa, Ph.D.<div>Postdoctoral Researcher</div><div>Department of Chemistry and Biomolecular Sciences</div><div>University of Ottawa</div><div>10 Marie Curie, Ottawa, ON K1N 6N5, Canada</div><div>Room number: DRO 326 (D'Iorio Hall)</div></div></div></div></div></div>