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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