| Title: | /angle-scan 110-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495331 |
| 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 110-nbo | |||
| Np | -0.577434 | -0.032335 | -0.012188 |
| C | -3.074688 | -0.185561 | -0.416162 |
| H | -3.303011 | 0.865754 | -0.651397 |
| H | -3.241002 | -0.813477 | -1.301542 |
| C | -3.744781 | -0.677619 | 0.782606 |
| C | -4.150944 | -2.031424 | 0.912492 |
| H | -3.984622 | -2.710364 | 0.072271 |
| C | -4.783554 | -2.502487 | 2.059532 |
| H | -5.094780 | -3.549174 | 2.107405 |
| C | -5.032171 | -1.651659 | 3.143324 |
| H | -5.534921 | -2.020934 | 4.038559 |
| C | -4.627995 | -0.315217 | 3.048826 |
| H | -4.808662 | 0.368804 | 3.881995 |
| C | -3.995839 | 0.159039 | 1.902375 |
| H | -3.702907 | 1.209581 | 1.849081 |
| P | 0.352555 | -2.096711 | -2.907122 |
| N | 0.117313 | -1.071028 | -1.744986 |
| N | 0.548515 | -3.730212 | -2.519122 |
| N | 1.831670 | -2.044216 | -3.780293 |
| N | -0.894392 | -2.021986 | -4.037483 |
| C | 1.815192 | -4.287292 | -2.976523 |
| H | 1.674053 | -4.922089 | -3.873566 |
| H | 2.281393 | -4.912537 | -2.198811 |
| C | 2.720449 | -3.100562 | -3.295725 |
| H | 3.273187 | -2.799144 | -2.386480 |
| H | 3.456545 | -3.375619 | -4.065537 |
| C | -0.288097 | -4.511950 | -1.574162 |
| C | 0.339198 | -4.465527 | -0.168706 |
| H | 1.366752 | -4.859885 | -0.183900 |
| H | -0.241777 | -5.073151 | 0.540628 |
| H | 0.371994 | -3.431392 | 0.203443 |
| C | -0.377543 | -5.967512 | -2.067282 |
| H | -0.792438 | -6.008348 | -3.085156 |
| H | -1.039729 | -6.540930 | -1.403278 |
| H | 0.601056 | -6.467732 | -2.070437 |
| C | -1.713406 | -3.946762 | -1.512703 |
| H | -1.718084 | -2.892717 | -1.206148 |
| H | -2.293494 | -4.518056 | -0.774638 |
| H | -2.214112 | -4.024375 | -2.487150 |
| C | 2.465463 | -0.754521 | -4.177119 |
| C | 3.283012 | -0.146633 | -3.020928 |
| H | 2.636899 | 0.029248 | -2.150659 |
| H | 3.723191 | 0.811238 | -3.332780 |
| H | 4.109939 | -0.804305 | -2.717979 |
| C | 3.384628 | -1.013433 | -5.383628 |
| H | 4.231904 | -1.665040 | -5.127350 |
| H | 3.800917 | -0.062070 | -5.744953 |
| H | 2.822756 | -1.481175 | -6.204968 |
| C | 1.385453 | 0.251786 | -4.600382 |
| H | 0.787981 | -0.128214 | -5.438779 |
| H | 1.869861 | 1.185352 | -4.919115 |
| H | 0.713171 | 0.486315 | -3.763986 |
| C | -0.949150 | -3.000898 | -5.123132 |
| H | -1.954096 | -3.460747 | -5.140811 |
| H | -0.251637 | -3.811268 | -4.872217 |
| C | -0.613842 | -2.451473 | -6.510591 |
| H | -0.722610 | -3.244450 | -7.265337 |
| H | 0.421638 | -2.086697 | -6.543845 |
| H | -1.281501 | -1.626485 | -6.799332 |
| P | 1.305238 | -1.284139 | 2.941697 |
| N | 0.468083 | -0.784458 | 1.711170 |
| N | 2.800337 | -2.086705 | 2.705142 |
| N | 0.673143 | -2.566386 | 3.850861 |
| N | 1.662761 | -0.006215 | 3.980196 |
| C | 2.606490 | -3.531578 | 2.829912 |
| H | 3.548674 | -4.028892 | 3.103111 |
| H | 2.239987 | -3.986352 | 1.890344 |
| C | 1.567373 | -3.713754 | 3.933099 |
| H | 1.022977 | -4.658477 | 3.778446 |
| H | 2.057108 | -3.770526 | 4.925060 |
| C | 3.819990 | -1.617302 | 1.726865 |
| C | 3.495148 | -2.096323 | 0.298934 |
| H | 3.490089 | -3.194222 | 0.232681 |
| H | 4.258306 | -1.726343 | -0.401265 |
| H | 2.512730 | -1.726084 | -0.026856 |
| C | 5.195668 | -2.159045 | 2.155590 |
| H | 5.416598 | -1.870115 | 3.193239 |
| H | 5.976987 | -1.742014 | 1.504085 |
| H | 5.255341 | -3.253724 | 2.077095 |
| C | 3.889713 | -0.085056 | 1.735112 |
| H | 2.930696 | 0.359676 | 1.440195 |
| H | 4.652453 | 0.243801 | 1.015239 |
| H | 4.161212 | 0.293917 | 2.729466 |
| C | -0.752780 | -2.727950 | 4.233637 |
| C | -1.494715 | -3.535035 | 3.153445 |
| H | -1.473105 | -2.993182 | 2.198938 |
| H | -2.546419 | -3.688037 | 3.431989 |
| H | -1.031949 | -4.522953 | 3.006338 |
| C | -1.425898 | -1.357908 | 4.394741 |
| H | -0.949526 | -0.770130 | 5.191199 |
| H | -2.483804 | -1.503738 | 4.649671 |
| H | -1.392098 | -0.780842 | 3.462008 |
| C | -0.830655 | -3.462357 | 5.584058 |
| H | -0.426207 | -4.483049 | 5.528300 |
| H | -1.881100 | -3.539036 | 5.898219 |
| H | -0.277951 | -2.914332 | 6.361209 |
| C | 2.454503 | -0.252625 | 5.184524 |
| H | 3.318433 | 0.438184 | 5.199054 |
| H | 2.882878 | -1.260070 | 5.093462 |
| C | 1.684534 | -0.130342 | 6.499981 |
| H | 0.868790 | -0.864315 | 6.546853 |
| H | 1.249785 | 0.871267 | 6.631726 |
| H | 2.359663 | -0.313298 | 7.349100 |
| C | 1.037149 | 1.304813 | 3.830707 |
| H | 0.229182 | 1.438965 | 4.576306 |
| H | 0.556922 | 1.312126 | 2.843629 |
| C | 2.015713 | 2.474002 | 3.932435 |
| H | 2.801041 | 2.401891 | 3.166590 |
| H | 2.501812 | 2.534515 | 4.917444 |
| H | 1.471460 | 3.417320 | 3.779444 |
| P | -0.238608 | 3.638172 | -0.415435 |
| N | -0.297495 | 2.082836 | -0.220888 |
| N | -0.832169 | 4.615325 | 0.839917 |
| N | 1.276328 | 4.438323 | -0.422484 |
| N | -0.985268 | 4.095395 | -1.854551 |
| C | 0.177238 | 5.495056 | 1.414250 |
| H | 0.011047 | 6.546269 | 1.108833 |
| H | 0.160850 | 5.465629 | 2.516114 |
| C | 1.528289 | 4.994222 | 0.908126 |
| H | 1.934665 | 4.236729 | 1.603868 |
| H | 2.247574 | 5.823823 | 0.853461 |
| C | -2.103333 | 4.394431 | 1.571590 |
| C | -3.150462 | 3.768755 | 0.639592 |
| H | -3.394915 | 4.438278 | -0.194687 |
| H | -4.072290 | 3.572544 | 1.204692 |
| H | -2.795755 | 2.815627 | 0.227120 |
| C | -1.864390 | 3.456650 | 2.770881 |
| H | -1.505622 | 2.480433 | 2.417839 |
| H | -2.790484 | 3.304185 | 3.344941 |
| H | -1.111048 | 3.871675 | 3.457143 |
| C | -2.646486 | 5.747892 | 2.062560 |
| H | -1.979646 | 6.223850 | 2.795167 |
| H | -3.620270 | 5.598277 | 2.549936 |
| H | -2.786451 | 6.441486 | 1.220511 |
| C | 2.454590 | 3.905210 | -1.166107 |
| C | 2.012709 | 3.402208 | -2.545546 |
| H | 1.328081 | 2.548792 | -2.458121 |
| H | 2.898303 | 3.070220 | -3.104911 |
| H | 1.518642 | 4.197442 | -3.119329 |
| C | 3.126303 | 2.748336 | -0.403005 |
| H | 3.509428 | 3.072116 | 0.575404 |
| H | 3.976569 | 2.351940 | -0.976621 |
| H | 2.403138 | 1.938151 | -0.241396 |
| C | 3.459703 | 5.051400 | -1.373970 |
| H | 2.975074 | 5.905511 | -1.868934 |
| H | 4.286959 | 4.704770 | -2.009713 |
| H | 3.899185 | 5.397716 | -0.428202 |
| C | -0.958939 | 5.494455 | -2.281117 |
| H | -0.548205 | 5.550721 | -3.306422 |
| H | -0.234874 | 6.016807 | -1.641104 |
| C | -2.307434 | 6.214510 | -2.237851 |
| H | -3.064037 | 5.713220 | -2.858883 |
| H | -2.195184 | 7.241000 | -2.617314 |
| H | -2.691428 | 6.271955 | -1.210368 |
| C | -1.801721 | 3.162113 | -2.629001 |
| H | -1.661533 | 2.174218 | -2.170856 |
| H | -2.875353 | 3.409120 | -2.520394 |
| C | -1.445368 | 3.094419 | -4.114055 |
| H | -2.073640 | 2.336926 | -4.604949 |
| H | -0.394777 | 2.808845 | -4.259648 |
| H | -1.617845 | 4.049446 | -4.631867 |
| C | -1.838982 | -0.908499 | -4.082758 |
| H | -1.624561 | -0.253789 | -4.949975 |
| H | -1.652992 | -0.308363 | -3.182241 |
| C | -3.305175 | -1.337140 | -4.124300 |
| H | -3.562237 | -1.864519 | -5.054881 |
| H | -3.950197 | -0.448943 | -4.059223 |
| H | -3.550409 | -1.994386 | -3.278380 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |