| Title: | /UCl UCl-singlepoint |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494656 |
| Program: | AMS 2024.105 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C42H94ClN12P3U |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 153 | |||
|---|---|---|---|
| /UCl UCl-singlepoint | |||
| U | 10.048155 | 11.200710 | 5.500804 |
| P | 8.579553 | 12.150307 | 2.268373 |
| P | 8.226164 | 12.154316 | 8.542086 |
| P | 13.584927 | 12.308489 | 5.666218 |
| Cl | 9.925777 | 8.570058 | 5.541034 |
| N | 9.117919 | 11.918215 | 3.727985 |
| N | 12.061101 | 11.987553 | 5.550721 |
| N | 8.950420 | 11.924442 | 7.167458 |
| N | 9.332707 | 11.355689 | 0.977840 |
| N | 6.946408 | 11.764520 | 2.194918 |
| N | 7.794842 | 13.770576 | 8.968913 |
| N | 14.230633 | 12.706386 | 4.123592 |
| N | 14.683385 | 11.166566 | 6.306412 |
| N | 6.850638 | 11.194241 | 8.640054 |
| N | 8.807130 | 13.707191 | 1.558995 |
| C | 6.136602 | 11.593715 | 3.406651 |
| N | 9.091315 | 11.910752 | 9.977384 |
| N | 14.089059 | 13.534592 | 6.723604 |
| C | 6.245523 | 11.707118 | 0.908330 |
| C | 7.292451 | 14.726523 | 7.926509 |
| C | 7.397934 | 14.839112 | 3.262519 |
| C | 13.317259 | 14.784823 | 6.986029 |
| C | 9.182011 | 13.117372 | 10.800477 |
| C | 8.769177 | 9.067496 | 1.777387 |
| C | 8.436323 | 15.300378 | 7.065394 |
| C | 8.805623 | 14.290723 | 9.898671 |
| C | 14.622156 | 9.706811 | 5.959430 |
| C | 5.750918 | 10.142999 | 3.696306 |
| C | 6.276231 | 10.525756 | 7.465726 |
| C | 5.477856 | 12.977784 | 0.537349 |
| C | 11.431639 | 11.106863 | 9.774322 |
| C | 14.940111 | 11.517767 | 7.710587 |
| C | 9.936125 | 12.281889 | 0.016992 |
| C | 15.667724 | 12.977387 | 3.986142 |
| C | 10.006815 | 10.765338 | 10.253084 |
| C | 16.004633 | 14.460020 | 3.831846 |
| C | 6.090951 | 11.107830 | 9.891879 |
| C | 8.643698 | 14.958085 | 2.372153 |
| C | 9.869528 | 15.228181 | 3.266032 |
| C | 12.633613 | 15.259214 | 5.695009 |
| C | 9.747453 | 9.920079 | 0.958787 |
| C | 15.029547 | 13.042678 | 7.736187 |
| C | 4.877925 | 12.037876 | 9.972373 |
| C | 14.224523 | 9.533542 | 4.485506 |
| C | 13.426654 | 12.701383 | 2.989114 |
| C | 6.426181 | 9.004764 | 7.478977 |
| C | 9.519337 | 9.498298 | 9.537215 |
| C | 14.293880 | 15.878253 | 7.451680 |
| C | 10.001738 | 13.642104 | 0.705265 |
| C | 11.165807 | 9.771723 | 1.539625 |
| C | 16.032454 | 9.121636 | 6.150671 |
| C | 12.246312 | 14.535231 | 8.064699 |
| C | 13.616187 | 8.955788 | 6.850258 |
| C | 9.712605 | 9.422482 | -0.497757 |
| C | 8.432458 | 16.132163 | 1.400549 |
| C | 10.005023 | 10.487113 | 11.766803 |
| C | 13.816808 | 12.932259 | 1.720040 |
| C | 6.556914 | 15.870236 | 8.646369 |
| C | 6.289834 | 14.011279 | 7.007574 |
| H | 5.231163 | 12.220068 | 3.322308 |
| H | 6.718571 | 11.986275 | 4.249609 |
| H | 6.993728 | 11.485541 | 0.134186 |
| H | 5.559009 | 10.843647 | 0.929211 |
| H | 6.502416 | 14.614021 | 2.670815 |
| H | 7.239078 | 15.793721 | 3.782457 |
| H | 7.529140 | 14.061456 | 4.024569 |
| H | 8.498189 | 13.056126 | 11.667761 |
| H | 10.201994 | 13.260586 | 11.186519 |
| H | 7.747999 | 9.147019 | 1.383246 |
| H | 8.767459 | 9.355230 | 2.835330 |
| H | 9.083242 | 8.016372 | 1.726824 |
| H | 8.025024 | 15.965104 | 6.293104 |
| H | 8.985881 | 14.488245 | 6.572368 |
| H | 9.143289 | 15.890479 | 7.664711 |
| H | 8.393908 | 15.116439 | 10.495642 |
| H | 9.706046 | 14.658103 | 9.374082 |
| H | 5.234233 | 9.675885 | 2.845868 |
| H | 5.071200 | 10.102345 | 4.559974 |
| H | 6.640754 | 9.544128 | 3.930990 |
| H | 5.210790 | 10.805544 | 7.381389 |
| H | 6.782547 | 10.928357 | 6.579638 |
| H | 6.172912 | 13.819197 | 0.420676 |
| H | 4.733200 | 13.241982 | 1.302062 |
| H | 4.941398 | 12.833703 | -0.412052 |
| H | 11.433375 | 11.292785 | 8.691475 |
| H | 12.120753 | 10.276944 | 9.989314 |
| H | 11.818943 | 12.005155 | 10.277144 |
| H | 15.882227 | 11.068164 | 8.053061 |
| H | 14.129068 | 11.176299 | 8.380022 |
| H | 10.948787 | 11.957525 | -0.264011 |
| H | 9.330340 | 12.340159 | -0.906222 |
| H | 16.164318 | 12.559711 | 4.871458 |
| H | 16.035345 | 12.402436 | 3.118907 |
| H | 15.753150 | 15.004640 | 4.750800 |
| H | 15.451760 | 14.913091 | 2.998745 |
| H | 17.079920 | 14.585688 | 3.639763 |
| H | 6.783099 | 11.326725 | 10.717002 |
| H | 5.772455 | 10.060664 | 10.028365 |
| H | 10.780745 | 15.404726 | 2.678192 |
| H | 10.044677 | 14.370941 | 3.928293 |
| H | 9.696842 | 16.120270 | 3.884641 |
| H | 13.367493 | 15.466800 | 4.905821 |
| H | 12.073840 | 16.181603 | 5.901422 |
| H | 11.926457 | 14.508047 | 5.324952 |
| H | 14.765760 | 13.413414 | 8.737052 |
| H | 16.058190 | 13.378647 | 7.510471 |
| H | 5.201180 | 13.085945 | 9.932337 |
| H | 4.335923 | 11.875182 | 10.915578 |
| H | 4.172018 | 11.857223 | 9.149133 |
| H | 14.923197 | 10.051478 | 3.815538 |
| H | 13.210608 | 9.906761 | 4.293404 |
| H | 14.237336 | 8.463578 | 4.239744 |
| H | 12.383045 | 12.475194 | 3.217582 |
| H | 6.004751 | 8.556864 | 8.390496 |
| H | 7.481958 | 8.717046 | 7.397845 |
| H | 5.894294 | 8.570870 | 6.620000 |
| H | 9.516128 | 9.616340 | 8.446716 |
| H | 8.507014 | 9.225563 | 9.860990 |
| H | 10.197364 | 8.668360 | 9.777911 |
| H | 15.077086 | 16.050032 | 6.700169 |
| H | 14.778670 | 15.626863 | 8.404849 |
| H | 13.746536 | 16.819670 | 7.598063 |
| H | 9.990289 | 14.450572 | -0.038795 |
| H | 10.937315 | 13.724620 | 1.288398 |
| H | 11.898308 | 10.387759 | 0.999474 |
| H | 11.499343 | 8.725538 | 1.488595 |
| H | 11.175231 | 10.079596 | 2.594101 |
| H | 16.761764 | 9.663868 | 5.533030 |
| H | 16.038360 | 8.064443 | 5.850713 |
| H | 16.360437 | 9.164809 | 7.198463 |
| H | 11.523810 | 13.785337 | 7.716373 |
| H | 11.708242 | 15.467634 | 8.290627 |
| H | 12.696889 | 14.176176 | 9.001631 |
| H | 13.567679 | 7.898830 | 6.554835 |
| H | 12.607173 | 9.373653 | 6.744306 |
| H | 13.903979 | 8.991556 | 7.910441 |
| H | 10.437698 | 9.944293 | -1.136741 |
| H | 8.709773 | 9.554552 | -0.928542 |
| H | 9.959724 | 8.352433 | -0.523857 |
| H | 9.317247 | 16.317854 | 0.776870 |
| H | 8.235586 | 17.051444 | 1.969828 |
| H | 7.574229 | 15.940377 | 0.741473 |
| H | 10.638714 | 9.615520 | 11.980274 |
| H | 8.987100 | 10.265348 | 12.117724 |
| H | 10.397194 | 11.332044 | 12.349148 |
| H | 14.838740 | 13.175180 | 1.432674 |
| H | 13.076745 | 12.873004 | 0.924697 |
| H | 6.106638 | 16.545336 | 7.905223 |
| H | 7.234825 | 16.471894 | 9.267145 |
| H | 5.756773 | 15.473684 | 9.286778 |
| H | 5.871417 | 14.738330 | 6.298398 |
| H | 5.465432 | 13.571276 | 7.581839 |
| H | 6.782163 | 13.221347 | 6.426746 |
| Charge: | 0 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -615.641644 | eV |
| Kinetic Energy | 810.463604 | eV |
| Coulomb (Steric+OrbInt) Energy | -260.453565 | eV |
| XC Energy | -788.066886 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -853.698490 | eV |