[QE-users] Lodwin Charges - analysis concern

[Paolo Costa]

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)
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