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 < [email protected]> 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 <[email protected]> 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: <[email protected]> > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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