| Title: | /angle-scan 135-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495341 |
| 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 135-nbo | |||
| Np | -0.452762 | 0.048971 | -0.046603 |
| C | -2.924725 | -0.060718 | 0.130194 |
| H | -3.010047 | 1.041461 | 0.158708 |
| H | -3.061359 | -0.388322 | -0.919935 |
| C | -3.867089 | -0.694070 | 1.048256 |
| C | -4.360603 | -2.005208 | 0.844766 |
| H | -4.068341 | -2.542998 | -0.060070 |
| C | -5.204832 | -2.623832 | 1.763997 |
| H | -5.560408 | -3.638423 | 1.567217 |
| C | -5.605277 | -1.958521 | 2.928578 |
| H | -6.268724 | -2.442035 | 3.647221 |
| C | -5.149349 | -0.652170 | 3.141613 |
| H | -5.461729 | -0.105846 | 4.035495 |
| C | -4.302392 | -0.035681 | 2.223972 |
| H | -3.954324 | 0.984123 | 2.411590 |
| P | 0.332411 | -2.692306 | -2.395234 |
| N | 0.124912 | -1.448842 | -1.462185 |
| N | 0.486575 | -4.220177 | -1.688324 |
| N | 1.817533 | -2.846956 | -3.248034 |
| N | -0.917875 | -2.803058 | -3.516555 |
| C | 1.744113 | -4.881836 | -2.018472 |
| H | 1.594116 | -5.668631 | -2.783564 |
| H | 2.187555 | -5.360409 | -1.131850 |
| C | 2.678805 | -3.795771 | -2.541405 |
| H | 3.214458 | -3.326366 | -1.694003 |
| H | 3.428192 | -4.226393 | -3.221822 |
| C | -0.339629 | -4.751981 | -0.574165 |
| C | 0.325645 | -4.410661 | 0.772130 |
| H | 1.344322 | -4.824070 | 0.827266 |
| H | -0.251250 | -4.827156 | 1.611095 |
| H | 0.386337 | -3.320341 | 0.897811 |
| C | -0.472553 | -6.276926 | -0.732362 |
| H | -0.921036 | -6.528067 | -1.704763 |
| H | -1.124285 | -6.673317 | 0.058977 |
| H | 0.495150 | -6.791881 | -0.652867 |
| C | -1.747543 | -4.145998 | -0.606646 |
| H | -1.714304 | -3.052055 | -0.524047 |
| H | -2.326608 | -4.528864 | 0.244803 |
| H | -2.272708 | -4.409910 | -1.534780 |
| C | 2.483515 | -1.675518 | -3.887477 |
| C | 3.301319 | -0.860957 | -2.866131 |
| H | 2.649002 | -0.499597 | -2.059836 |
| H | 3.764298 | 0.005592 | -3.359016 |
| H | 4.110246 | -1.458020 | -2.421713 |
| C | 3.410464 | -2.191097 | -5.002187 |
| H | 4.237355 | -2.797516 | -4.606669 |
| H | 3.855426 | -1.340737 | -5.538662 |
| H | 2.847155 | -2.800128 | -5.723795 |
| C | 1.431082 | -0.755157 | -4.522828 |
| H | 0.823270 | -1.290431 | -5.263354 |
| H | 1.940828 | 0.075354 | -5.030959 |
| H | 0.766737 | -0.328096 | -3.759694 |
| C | -1.037855 | -3.982060 | -4.373874 |
| H | -2.089588 | -4.319541 | -4.366367 |
| H | -0.459071 | -4.790492 | -3.905659 |
| C | -0.570492 | -3.785916 | -5.817501 |
| H | -0.738307 | -4.705906 | -6.397197 |
| H | 0.502111 | -3.551748 | -5.846159 |
| H | -1.117582 | -2.974795 | -6.319893 |
| P | 1.280833 | -0.515228 | 3.179707 |
| N | 0.554021 | -0.202094 | 1.823694 |
| N | 2.717273 | -1.444915 | 3.188211 |
| N | 0.495848 | -1.553199 | 4.260724 |
| N | 1.684718 | 0.915449 | 3.972501 |
| C | 2.409635 | -2.821768 | 3.579466 |
| H | 3.293362 | -3.308196 | 4.018025 |
| H | 2.075716 | -3.432051 | 2.720116 |
| C | 1.287596 | -2.725039 | 4.612262 |
| H | 0.679372 | -3.642573 | 4.582556 |
| H | 1.703610 | -2.634792 | 5.634698 |
| C | 3.803642 | -1.248284 | 2.186478 |
| C | 3.497352 | -1.984657 | 0.866826 |
| H | 3.434145 | -3.072504 | 1.014931 |
| H | 4.299496 | -1.796702 | 0.138058 |
| H | 2.546328 | -1.640563 | 0.436378 |
| C | 5.119002 | -1.779626 | 2.783389 |
| H | 5.326780 | -1.296113 | 3.748923 |
| H | 5.951344 | -1.561676 | 2.098854 |
| H | 5.096964 | -2.867875 | 2.935209 |
| C | 3.984059 | 0.247017 | 1.892689 |
| H | 3.073305 | 0.681408 | 1.461034 |
| H | 4.799785 | 0.373959 | 1.166734 |
| H | 4.239566 | 0.802059 | 2.805185 |
| C | -0.965352 | -1.544264 | 4.543299 |
| C | -1.702595 | -2.448271 | 3.539071 |
| H | -1.544281 | -2.081319 | 2.516653 |
| H | -2.784794 | -2.457874 | 3.731130 |
| H | -1.335797 | -3.484560 | 3.596748 |
| C | -1.516793 | -0.113961 | 4.448094 |
| H | -1.028537 | 0.549441 | 5.174820 |
| H | -2.594216 | -0.132961 | 4.655772 |
| H | -1.379482 | 0.301022 | 3.441174 |
| C | -1.201889 | -2.049226 | 5.977365 |
| H | -0.884050 | -3.093083 | 6.110125 |
| H | -2.275462 | -2.000009 | 6.207222 |
| H | -0.663256 | -1.427953 | 6.708224 |
| C | 2.409279 | 0.862495 | 5.241545 |
| H | 3.285611 | 1.534478 | 5.184551 |
| H | 2.819498 | -0.152096 | 5.340018 |
| C | 1.579011 | 1.211804 | 6.477633 |
| H | 0.752081 | 0.500473 | 6.606540 |
| H | 1.153221 | 2.224065 | 6.415958 |
| H | 2.209722 | 1.171922 | 7.378150 |
| C | 1.136836 | 2.202091 | 3.550256 |
| H | 0.331980 | 2.527034 | 4.238188 |
| H | 0.665113 | 2.033470 | 2.573197 |
| C | 2.180089 | 3.312960 | 3.433689 |
| H | 2.966094 | 3.044975 | 2.713265 |
| H | 2.661447 | 3.543337 | 4.395596 |
| H | 1.693508 | 4.236006 | 3.085167 |
| P | -0.121642 | 3.534250 | -1.278240 |
| N | -0.247112 | 2.040555 | -0.817236 |
| N | -0.731647 | 4.731437 | -0.238877 |
| N | 1.422808 | 4.271365 | -1.353365 |
| N | -0.788481 | 3.739892 | -2.810212 |
| C | 0.288531 | 5.666740 | 0.218898 |
| H | 0.176743 | 6.651804 | -0.273733 |
| H | 0.226351 | 5.832682 | 1.306668 |
| C | 1.637896 | 5.040275 | -0.125381 |
| H | 1.976958 | 4.398825 | 0.709409 |
| H | 2.395887 | 5.821294 | -0.282029 |
| C | -2.021114 | 4.644492 | 0.491822 |
| C | -3.068550 | 3.920692 | -0.366918 |
| H | -3.294167 | 4.485900 | -1.280420 |
| H | -3.997670 | 3.807953 | 0.208959 |
| H | -2.727754 | 2.917950 | -0.653637 |
| C | -1.829101 | 3.882294 | 1.817764 |
| H | -1.491651 | 2.856368 | 1.616539 |
| H | -2.769284 | 3.837774 | 2.387474 |
| H | -1.075986 | 4.372620 | 2.453032 |
| C | -2.538163 | 6.065909 | 0.774903 |
| H | -1.876232 | 6.624639 | 1.451255 |
| H | -3.526221 | 6.007939 | 1.252892 |
| H | -2.641785 | 6.637818 | -0.158842 |
| C | 2.609899 | 3.567412 | -1.922638 |
| C | 2.205826 | 2.806513 | -3.191627 |
| H | 1.490285 | 2.005632 | -2.964992 |
| H | 3.101837 | 2.348017 | -3.632762 |
| H | 1.759769 | 3.480570 | -3.934875 |
| C | 3.215179 | 2.572567 | -0.913233 |
| H | 3.592918 | 3.079600 | -0.013755 |
| H | 4.058954 | 2.032552 | -1.366521 |
| H | 2.456549 | 1.840944 | -0.604425 |
| C | 3.660209 | 4.622560 | -2.311308 |
| H | 3.226954 | 5.362797 | -2.999389 |
| H | 4.506485 | 4.133175 | -2.814164 |
| H | 4.062952 | 5.151993 | -1.436540 |
| C | -0.693733 | 5.031859 | -3.489798 |
| H | -0.333296 | 4.865696 | -4.521444 |
| H | 0.095057 | 5.607339 | -2.985351 |
| C | -1.988119 | 5.846239 | -3.528790 |
| H | -2.807772 | 5.296966 | -4.014529 |
| H | -1.830015 | 6.774851 | -4.097120 |
| H | -2.309910 | 6.117140 | -2.514175 |
| C | -1.643384 | 2.715485 | -3.409551 |
| H | -1.620033 | 1.855534 | -2.726436 |
| H | -2.692655 | 3.065249 | -3.442655 |
| C | -1.210143 | 2.271269 | -4.806992 |
| H | -1.881747 | 1.476086 | -5.163170 |
| H | -0.187152 | 1.871949 | -4.797139 |
| H | -1.253560 | 3.089853 | -5.540359 |
| C | -1.820773 | -1.684225 | -3.780419 |
| H | -1.704349 | -1.343666 | -4.826968 |
| H | -1.488606 | -0.854585 | -3.141823 |
| C | -3.292080 | -1.986594 | -3.498162 |
| H | -3.684862 | -2.790455 | -4.137729 |
| H | -3.899777 | -1.089336 | -3.687018 |
| H | -3.437990 | -2.279786 | -2.449736 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |