| Title: | /angle-scan 120-nbo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495335 |
| 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 120-nbo | |||
| Np | -0.508592 | -0.018814 | -0.039389 |
| C | -3.006788 | -0.272170 | -0.254504 |
| H | -3.214041 | 0.784151 | -0.498538 |
| H | -3.146141 | -0.880425 | -1.161482 |
| C | -3.792897 | -0.752135 | 0.880002 |
| C | -4.269198 | -2.085012 | 0.953247 |
| H | -4.073712 | -2.757654 | 0.114272 |
| C | -4.992606 | -2.548511 | 2.049314 |
| H | -5.347891 | -3.582117 | 2.059093 |
| C | -5.273215 | -1.705171 | 3.130936 |
| H | -5.845117 | -2.067018 | 3.986809 |
| C | -4.814869 | -0.383295 | 3.083350 |
| H | -5.026058 | 0.296187 | 3.913139 |
| C | -4.090430 | 0.080851 | 1.988334 |
| H | -3.743355 | 1.117307 | 1.974525 |
| P | 0.389115 | -2.308729 | -2.774546 |
| N | 0.162781 | -1.200553 | -1.688703 |
| N | 0.561879 | -3.912233 | -2.270217 |
| N | 1.875358 | -2.333350 | -3.637048 |
| N | -0.851776 | -2.295646 | -3.912981 |
| C | 1.826999 | -4.513219 | -2.674154 |
| H | 1.686768 | -5.209815 | -3.524133 |
| H | 2.279801 | -5.084889 | -1.848789 |
| C | 2.748027 | -3.361867 | -3.070075 |
| H | 3.297102 | -3.001733 | -2.180004 |
| H | 3.486841 | -3.699710 | -3.811604 |
| C | -0.291834 | -4.614930 | -1.278854 |
| C | 0.321375 | -4.471148 | 0.126467 |
| H | 1.343772 | -4.877820 | 0.154144 |
| H | -0.276370 | -5.014891 | 0.872906 |
| H | 0.363494 | -3.411984 | 0.418508 |
| C | -0.390837 | -6.101560 | -1.665511 |
| H | -0.798257 | -6.212257 | -2.681205 |
| H | -1.063778 | -6.619254 | -0.967467 |
| H | 0.582834 | -6.609676 | -1.624290 |
| C | -1.711570 | -4.033324 | -1.271937 |
| H | -1.709153 | -2.961929 | -1.033517 |
| H | -2.305601 | -4.549041 | -0.504684 |
| H | -2.202440 | -4.170504 | -2.244758 |
| C | 2.526455 | -1.077895 | -4.110618 |
| C | 3.321379 | -0.389878 | -2.983276 |
| H | 2.657061 | -0.151309 | -2.142182 |
| H | 3.770739 | 0.542741 | -3.353624 |
| H | 4.139608 | -1.025295 | -2.615724 |
| C | 3.470716 | -1.428110 | -5.273779 |
| H | 4.309690 | -2.060492 | -4.950761 |
| H | 3.898616 | -0.507340 | -5.695722 |
| H | 2.925104 | -1.954386 | -6.070346 |
| C | 1.461952 | -0.100617 | -4.630780 |
| H | 0.877803 | -0.540727 | -5.448902 |
| H | 1.958957 | 0.803210 | -5.009979 |
| H | 0.775808 | 0.201442 | -3.828096 |
| C | -0.923024 | -3.349918 | -4.924473 |
| H | -1.941364 | -3.779253 | -4.922757 |
| H | -0.254239 | -4.160124 | -4.603513 |
| C | -0.552899 | -2.915194 | -6.343465 |
| H | -0.676250 | -3.758355 | -7.039316 |
| H | 0.493736 | -2.585031 | -6.386946 |
| H | -1.191117 | -2.094496 | -6.702396 |
| P | 1.341030 | -0.999951 | 3.030292 |
| N | 0.532278 | -0.564047 | 1.757289 |
| N | 2.790440 | -1.895085 | 2.866567 |
| N | 0.636681 | -2.164924 | 4.037873 |
| N | 1.766881 | 0.340071 | 3.957804 |
| C | 2.518000 | -3.313427 | 3.104059 |
| H | 3.430561 | -3.836798 | 3.425324 |
| H | 2.134222 | -3.820767 | 2.199228 |
| C | 1.462195 | -3.354356 | 4.207245 |
| H | 0.863923 | -4.273943 | 4.112757 |
| H | 1.940809 | -3.369872 | 5.205859 |
| C | 3.836213 | -1.558802 | 1.860461 |
| C | 3.503314 | -2.154764 | 0.479015 |
| H | 3.459015 | -3.253166 | 0.511368 |
| H | 4.284121 | -1.876779 | -0.243993 |
| H | 2.537522 | -1.780309 | 0.111019 |
| C | 5.184540 | -2.113608 | 2.354236 |
| H | 5.413579 | -1.729957 | 3.358882 |
| H | 5.987139 | -1.801079 | 1.670797 |
| H | 5.194521 | -3.212051 | 2.389239 |
| C | 3.969362 | -0.036196 | 1.723855 |
| H | 3.032140 | 0.416891 | 1.375843 |
| H | 4.751374 | 0.190183 | 0.985174 |
| H | 4.248347 | 0.425698 | 2.680244 |
| C | -0.807409 | -2.224119 | 4.387441 |
| C | -1.572179 | -3.040717 | 3.331119 |
| H | -1.474872 | -2.565114 | 2.346377 |
| H | -2.642228 | -3.097229 | 3.573949 |
| H | -1.181268 | -4.067666 | 3.261699 |
| C | -1.398536 | -0.808685 | 4.462235 |
| H | -0.902784 | -0.210489 | 5.238889 |
| H | -2.468268 | -0.878495 | 4.699456 |
| H | -1.309116 | -0.285724 | 3.501678 |
| C | -0.961644 | -2.878292 | 5.771656 |
| H | -0.616327 | -3.921771 | 5.780853 |
| H | -2.022710 | -2.878596 | 6.058324 |
| H | -0.398341 | -2.321006 | 6.534725 |
| C | 2.542090 | 0.152854 | 5.183685 |
| H | 3.423570 | 0.820394 | 5.159664 |
| H | 2.944052 | -0.869377 | 5.161992 |
| C | 1.766093 | 0.380485 | 6.481605 |
| H | 0.934999 | -0.332059 | 6.570272 |
| H | 1.352155 | 1.397689 | 6.541607 |
| H | 2.431311 | 0.241423 | 7.346736 |
| C | 1.191178 | 1.658667 | 3.707016 |
| H | 0.389457 | 1.880076 | 4.438382 |
| H | 0.710681 | 1.608034 | 2.721155 |
| C | 2.214064 | 2.793878 | 3.723271 |
| H | 2.993592 | 2.637657 | 2.963894 |
| H | 2.705602 | 2.906042 | 4.700952 |
| H | 1.705906 | 3.744653 | 3.504868 |
| P | -0.272135 | 3.622182 | -0.693037 |
| N | -0.321324 | 2.078902 | -0.418773 |
| N | -0.866796 | 4.655663 | 0.515372 |
| N | 1.239351 | 4.424561 | -0.751300 |
| N | -1.024414 | 3.991312 | -2.153733 |
| C | 0.134654 | 5.586182 | 1.020259 |
| H | -0.049578 | 6.612404 | 0.647634 |
| H | 0.127354 | 5.629344 | 2.121468 |
| C | 1.489295 | 5.071564 | 0.537987 |
| H | 1.909231 | 4.366441 | 1.279070 |
| H | 2.197666 | 5.904869 | 0.424717 |
| C | -2.113715 | 4.436179 | 1.290510 |
| C | -3.169809 | 3.748519 | 0.413728 |
| H | -3.448288 | 4.375573 | -0.443086 |
| H | -4.072928 | 3.557893 | 1.010115 |
| H | -2.805054 | 2.784621 | 0.037627 |
| C | -1.820992 | 3.554431 | 2.519863 |
| H | -1.452947 | 2.571237 | 2.196401 |
| H | -2.726658 | 3.409203 | 3.127331 |
| H | -1.055779 | 4.011684 | 3.165303 |
| C | -2.676405 | 5.795834 | 1.740242 |
| H | -2.002785 | 6.318027 | 2.434031 |
| H | -3.632652 | 5.643008 | 2.260185 |
| H | -2.857100 | 6.450289 | 0.875009 |
| C | 2.420493 | 3.837876 | -1.450784 |
| C | 1.981625 | 3.220854 | -2.784545 |
| H | 1.301320 | 2.373948 | -2.626896 |
| H | 2.869375 | 2.848726 | -3.314547 |
| H | 1.482697 | 3.963260 | -3.421564 |
| C | 3.100183 | 2.750724 | -0.595843 |
| H | 3.493073 | 3.157158 | 0.347158 |
| H | 3.944903 | 2.306574 | -1.141739 |
| H | 2.379999 | 1.956611 | -0.357531 |
| C | 3.419142 | 4.969016 | -1.751517 |
| H | 2.931099 | 5.774039 | -2.319901 |
| H | 4.252177 | 4.575481 | -2.351382 |
| H | 3.850985 | 5.398438 | -0.836730 |
| C | -1.009528 | 5.363560 | -2.660860 |
| H | -0.671936 | 5.352006 | -3.713414 |
| H | -0.234113 | 5.907880 | -2.104251 |
| C | -2.341708 | 6.108748 | -2.562555 |
| H | -3.146360 | 5.590617 | -3.104224 |
| H | -2.242784 | 7.113547 | -2.999571 |
| H | -2.650667 | 6.221056 | -1.514517 |
| C | -1.864638 | 3.018591 | -2.851161 |
| H | -1.771527 | 2.074775 | -2.297813 |
| H | -2.928176 | 3.317498 | -2.788112 |
| C | -1.485078 | 2.792894 | -4.314855 |
| H | -2.146280 | 2.029653 | -4.750788 |
| H | -0.449862 | 2.437423 | -4.406505 |
| H | -1.591785 | 3.703971 | -4.921839 |
| C | -1.778707 | -1.173118 | -4.038269 |
| H | -1.572368 | -0.604639 | -4.965752 |
| H | -1.560373 | -0.496709 | -3.201069 |
| C | -3.253181 | -1.573499 | -4.006725 |
| H | -3.540105 | -2.186780 | -4.873641 |
| H | -3.880462 | -0.670290 | -4.019885 |
| H | -3.491899 | -2.136222 | -3.093586 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |