[QE-users] Lodwin Charges - analysis concern

[Paolo Costa]

Dear Giuseppe,

thanks for your reply!  I still do not understand the partial charge on
Boron and Nitrogen.
On BODIPY molecule the boron is tetracoordinated, thus it should have a
negative charge, while the nitrogens positive charge. However, now the
charges on B and N are the opposite.
Do you know why?

Thanks again.

Paolo

Il giorno lun 4 mar 2019 alle ore 11:53 Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> ha scritto:

>
> Dear Paolo
> It is just the opposite!
> F has 7 electrons, thus it gains ~0.34 electrons in your molecule (a
> partial -0.34 charge), at least by using the Lowdin partitioning. H
> has 1 electron and it loses ~0.24 electrons (a partial +0.24 charge).
> HTH
> Giuseppe
>
> Paolo Costa <paolo.costa85 at gmail.com> ha scritto:
>
> > Dear QE users,
> >
> > 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.
> > However, by doing so, I noticed that fluorines own positive partial
> charge
> > and hydrogen negative partial charge. I guess it should be opposite.
> > Am I doing something wrong?
> > Here the total charge, partial charge and below the coordinates of the
> > structure.
> > Thanks.
> >
> > Paolo
> >
> > Element Total Charge (from Lodwin Analysis) Partial Charge
> > B 2.375 -0.625
> > N 5.1304 0.1304
> > C 3.8606 -0.1394
> > C 3.9568 -0.0432
> > C 3.8606 -0.1394
> > N 5.13 0.13
> > C 3.9493 -0.0507
> > C 4.1393 0.1393
> > C 4.1395 0.1395
> > C 4.1326 0.1326
> > H 0.7777 -0.2223
> > C 4.1326 0.1326
> > H 0.7778 -0.2222
> > C 4.1317 0.1317
> > H 0.7699 -0.2301
> > H 0.7699 -0.2301
> > H 0.7702 -0.2298
> > C 4.1696 0.1696
> > C 3.893 -0.107
> > C 4.1698 0.1698
> > C 3.893 -0.107
> > F 7.3363 0.3363
> > F 7.3371 0.3371
> > C 4.1772 0.1772
> > C 4.1773 0.1773
> > H 0.7659 -0.2341
> > H 0.7542 -0.2458
> > H 0.7659 -0.2341
> > H 0.7541 -0.2459
> > Br 6.8341 -0.1659
> > Br 6.8342 -0.1658
> > Coordinates Structure
> > ATOMIC_POSITIONS (angstrom)
> > B       17.439513804  25.625322834  20.973045091
> > N       16.882879284  26.046299295  19.588650891
> > C       17.611417570  26.577761866  18.547638252
> > C       18.981473543  26.847480834  18.679994501
> > C       19.627787526  26.552801209  19.889428726
> > N       18.946313574  25.987021043  20.943865411
> > C       19.725048002  27.421306063  17.572506985
> > C       20.966884035  26.898825182  17.199885814
> > C       19.215753256  28.507049461  16.854272118
> > C       21.672475010  27.442583578  16.143363528
> > H       21.355632883  26.025431956  17.736034285
> > C       19.928670364  29.053299943  15.803815775
> > H       18.258129871  28.943219988  17.161656267
> > C       21.158317994  28.523222279  15.442553524
> > H       22.636034674  27.008532757  15.854570202
> > H       19.522552264  29.915432507  15.263514196
> > H       21.720598110  28.955759334  14.608217851
> > C       16.755699795  26.709363581  17.431198041
> > C       15.626387791  25.867384471  19.148113264
> > C       20.961586499  26.780304609  20.296707620
> > C       19.816776014  25.851045266  21.957660446
> > F       16.805285541  26.335760829  21.963860569
> > F       17.299909483  24.267118687  21.135505695
> > C       15.503982739  26.269192895  17.814655089
> > C       21.080018363  26.329060350  21.596854814
> > H       21.734290190  27.249658971  19.687403597
> > H       21.957537020  26.337873981  22.242787824
> > H       17.056054376  27.071432630  16.447685129
> > H       14.590507636  26.219539022  17.222738922
> > Br      19.337204180  25.130245441  23.585145081
> > Br      14.294364702  25.162791887  20.209885331
> > --
> > Paolo Costa, Ph.D.
> > Postdoctoral Researcher
> > Department of Chemistry and Biomolecular Sciences
> > University of Ottawa
> > 10 Marie Curie, Ottawa, ON K1N 6N5, Canada
> > Room number: DRO 326 (D'Iorio Hall)
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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>


-- 
Paolo Costa, Ph.D.
Postdoctoral Researcher
Department of Chemistry and Biomolecular Sciences
University of Ottawa
10 Marie Curie, Ottawa, ON K1N 6N5, Canada
Room number: DRO 326 (D'Iorio Hall)
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