| Title: | /angle-scan 100-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495329 |
| Program: | AMS 2024.105 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C49H103N12NpP3 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 168 | |||
|---|---|---|---|
| /angle-scan 100-nbo | |||
| Np | -0.628794 | 0.014347 | -0.025646 |
| C | -3.075066 | 0.273756 | -0.700906 |
| H | -3.214464 | 1.362023 | -0.648001 |
| H | -3.276351 | -0.107551 | -1.707262 |
| C | -3.712648 | -0.474386 | 0.368562 |
| C | -4.198576 | -1.797668 | 0.178186 |
| H | -4.120214 | -2.244511 | -0.815675 |
| C | -4.815076 | -2.507585 | 1.202931 |
| H | -5.195611 | -3.512461 | 1.003288 |
| C | -4.963241 | -1.947513 | 2.478437 |
| H | -5.456586 | -2.503602 | 3.277137 |
| C | -4.463173 | -0.661725 | 2.705372 |
| H | -4.557053 | -0.206321 | 3.694430 |
| C | -3.844433 | 0.054076 | 1.682916 |
| H | -3.490385 | 1.067488 | 1.880284 |
| P | 0.353761 | -1.389518 | -3.274488 |
| N | 0.116126 | -0.626877 | -1.925269 |
| N | 0.446545 | -3.077593 | -3.246339 |
| N | 1.868520 | -1.242690 | -4.072795 |
| N | -0.833099 | -1.000958 | -4.407470 |
| C | 1.694486 | -3.602599 | -3.783866 |
| H | 1.549963 | -4.022232 | -4.799314 |
| H | 2.096979 | -4.407524 | -3.148421 |
| C | 2.677195 | -2.434768 | -3.821114 |
| H | 3.223337 | -2.376548 | -2.861778 |
| H | 3.415758 | -2.582111 | -4.623140 |
| C | -0.479539 | -3.995460 | -2.537229 |
| C | 0.077097 | -4.309289 | -1.136458 |
| H | 1.080835 | -4.755647 | -1.205117 |
| H | -0.570918 | -5.023605 | -0.607369 |
| H | 0.148274 | -3.391391 | -0.534939 |
| C | -0.625913 | -5.293520 | -3.352090 |
| H | -0.988782 | -5.076468 | -4.367462 |
| H | -1.353665 | -5.955360 | -2.861552 |
| H | 0.321209 | -5.845282 | -3.431787 |
| C | -1.872140 | -3.366357 | -2.400953 |
| H | -1.831195 | -2.405985 | -1.870906 |
| H | -2.517419 | -4.044936 | -1.825981 |
| H | -2.330209 | -3.195779 | -3.384594 |
| C | 2.588584 | 0.058013 | -4.168605 |
| C | 3.399316 | 0.349450 | -2.891285 |
| H | 2.734738 | 0.376584 | -2.017512 |
| H | 3.906710 | 1.320514 | -2.979045 |
| H | 4.174509 | -0.410836 | -2.720381 |
| C | 3.533003 | 0.006962 | -5.382480 |
| H | 4.334288 | -0.734227 | -5.253624 |
| H | 4.012343 | 0.986601 | -5.521893 |
| H | 2.975056 | -0.239979 | -6.297208 |
| C | 1.583206 | 1.197961 | -4.387076 |
| H | 0.998729 | 1.047717 | -5.303560 |
| H | 2.129946 | 2.146729 | -4.479930 |
| H | 0.892743 | 1.285049 | -3.537340 |
| C | -0.880479 | -1.721421 | -5.679716 |
| H | -1.902724 | -2.113590 | -5.831999 |
| H | -0.231645 | -2.602226 | -5.585186 |
| C | -0.458463 | -0.907608 | -6.903988 |
| H | -0.565830 | -1.515608 | -7.814554 |
| H | 0.591991 | -0.597719 | -6.821212 |
| H | -1.076328 | -0.006937 | -7.032927 |
| P | 1.128694 | -1.991781 | 2.575128 |
| N | 0.335206 | -1.192317 | 1.480835 |
| N | 2.595253 | -2.788782 | 2.186011 |
| N | 0.430078 | -3.417876 | 3.167527 |
| N | 1.516664 | -0.999346 | 3.881611 |
| C | 2.341762 | -4.214249 | 1.978513 |
| H | 3.256701 | -4.800853 | 2.146463 |
| H | 1.981109 | -4.430160 | 0.955332 |
| C | 1.270598 | -4.594520 | 2.996733 |
| H | 0.689962 | -5.452818 | 2.622788 |
| H | 1.734465 | -4.899623 | 3.955534 |
| C | 3.661724 | -2.160403 | 1.360287 |
| C | 3.360452 | -2.293150 | -0.144108 |
| H | 3.310759 | -3.347352 | -0.453894 |
| H | 4.160669 | -1.814569 | -0.727089 |
| H | 2.405494 | -1.811814 | -0.399028 |
| C | 5.001643 | -2.845702 | 1.684222 |
| H | 5.202037 | -2.807803 | 2.764815 |
| H | 5.817944 | -2.327536 | 1.160710 |
| H | 5.021838 | -3.896092 | 1.361450 |
| C | 3.791530 | -0.674132 | 1.713640 |
| H | 2.858186 | -0.133742 | 1.511470 |
| H | 4.583938 | -0.225978 | 1.097773 |
| H | 4.053366 | -0.539457 | 2.771559 |
| C | -0.996767 | -3.593853 | 3.533451 |
| C | -1.787853 | -4.103712 | 2.315271 |
| H | -1.755869 | -3.360234 | 1.508002 |
| H | -2.841307 | -4.277023 | 2.576079 |
| H | -1.369570 | -5.049393 | 1.938123 |
| C | -1.597198 | -2.263975 | 4.008621 |
| H | -1.079705 | -1.888719 | 4.901368 |
| H | -2.655979 | -2.416034 | 4.254756 |
| H | -1.549807 | -1.498008 | 3.224045 |
| C | -1.099682 | -4.606919 | 4.688048 |
| H | -0.750199 | -5.607783 | 4.397496 |
| H | -2.149305 | -4.700687 | 5.000496 |
| H | -0.511027 | -4.274367 | 5.555638 |
| C | 2.286178 | -1.541056 | 5.000501 |
| H | 3.190303 | -0.922143 | 5.154444 |
| H | 2.653413 | -2.530449 | 4.696278 |
| C | 1.519951 | -1.652666 | 6.319165 |
| H | 0.665273 | -2.335605 | 6.222244 |
| H | 1.140196 | -0.678171 | 6.659562 |
| H | 2.182501 | -2.043336 | 7.105704 |
| C | 0.959799 | 0.342976 | 4.022582 |
| H | 0.143187 | 0.349572 | 4.771104 |
| H | 0.502375 | 0.595985 | 3.057086 |
| C | 1.990995 | 1.407597 | 4.394187 |
| H | 2.789145 | 1.467440 | 3.640836 |
| H | 2.456949 | 1.222178 | 5.373344 |
| H | 1.495734 | 2.387869 | 4.449062 |
| P | 0.009687 | 3.641562 | 0.414018 |
| N | -0.157461 | 2.088099 | 0.274212 |
| N | -0.559299 | 4.374980 | 1.837536 |
| N | 1.570536 | 4.323576 | 0.604725 |
| N | -0.659692 | 4.449337 | -0.904730 |
| C | 0.486810 | 5.034067 | 2.607726 |
| H | 0.401223 | 6.135750 | 2.536184 |
| H | 0.432506 | 4.768321 | 3.676330 |
| C | 1.817386 | 4.559253 | 2.027832 |
| H | 2.151762 | 3.643068 | 2.549185 |
| H | 2.590681 | 5.328310 | 2.166590 |
| C | -1.867973 | 4.103951 | 2.478681 |
| C | -2.921601 | 3.775118 | 1.411845 |
| H | -3.097136 | 4.629587 | 0.746541 |
| H | -3.871673 | 3.518938 | 1.901170 |
| H | -2.612228 | 2.919236 | 0.798822 |
| C | -1.740804 | 2.918521 | 3.455515 |
| H | -1.429361 | 2.016199 | 2.912450 |
| H | -2.698171 | 2.715331 | 3.958243 |
| H | -0.992385 | 3.124544 | 4.235519 |
| C | -2.331757 | 5.360443 | 3.236441 |
| H | -1.661949 | 5.615652 | 4.069502 |
| H | -3.332372 | 5.187647 | 3.657421 |
| H | -2.388059 | 6.225860 | 2.560026 |
| C | 2.735897 | 3.899521 | -0.222865 |
| C | 2.303142 | 3.741122 | -1.685061 |
| H | 1.568304 | 2.934009 | -1.798467 |
| H | 3.182821 | 3.485969 | -2.291762 |
| H | 1.872050 | 4.672453 | -2.075156 |
| C | 3.320344 | 2.564833 | 0.273666 |
| H | 3.692007 | 2.640498 | 1.305778 |
| H | 4.163686 | 2.254032 | -0.359922 |
| H | 2.548553 | 1.784851 | 0.239326 |
| C | 3.808711 | 5.000718 | -0.158638 |
| H | 3.384993 | 5.970946 | -0.456401 |
| H | 4.630252 | 4.754356 | -0.846338 |
| H | 4.244090 | 5.101791 | 0.845262 |
| C | -0.531344 | 5.902403 | -1.013842 |
| H | -0.062920 | 6.151703 | -1.984430 |
| H | 0.184700 | 6.225536 | -0.246230 |
| C | -1.837397 | 6.684934 | -0.870753 |
| H | -2.587547 | 6.376607 | -1.613421 |
| H | -1.647151 | 7.758425 | -1.018181 |
| H | -2.271338 | 6.551394 | 0.129366 |
| C | -1.494005 | 3.763400 | -1.889674 |
| H | -1.409743 | 2.690103 | -1.674416 |
| H | -2.558946 | 4.029673 | -1.744506 |
| C | -1.102072 | 4.026912 | -3.343540 |
| H | -1.747064 | 3.432014 | -4.006446 |
| H | -0.060403 | 3.736556 | -3.535857 |
| H | -1.223692 | 5.082568 | -3.627934 |
| C | -1.710163 | 0.156848 | -4.255278 |
| H | -1.399301 | 0.972894 | -4.936835 |
| H | -1.560429 | 0.525976 | -3.232185 |
| C | -3.189146 | -0.152198 | -4.484321 |
| H | -3.403066 | -0.432999 | -5.526255 |
| H | -3.791461 | 0.737854 | -4.252020 |
| H | -3.529282 | -0.969781 | -3.833071 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |