| Title: | /CeCl CeCl-eda |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494673 |
| Program: | AMS 2024.105 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C36H81CeClN3P3 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 125 | |||
|---|---|---|---|
| /CeCl CeCl-eda | |||
| Ce | -1.087928 | 5.579808 | 10.236559 |
| P | 2.501220 | 5.742815 | 11.017558 |
| P | -2.896676 | 8.690256 | 10.993949 |
| P | -2.747466 | 2.554439 | 11.494698 |
| N | 0.941169 | 5.937489 | 10.841970 |
| N | -2.312647 | 7.224677 | 10.875138 |
| N | -1.795417 | 3.769796 | 11.149746 |
| C | -5.291252 | 8.029164 | 12.361741 |
| H | -5.969057 | 8.536828 | 11.665753 |
| H | -5.819024 | 7.940492 | 13.324890 |
| H | -5.095002 | 7.014355 | 11.992884 |
| C | -3.978615 | 8.800866 | 12.597359 |
| C | 2.903483 | 3.889248 | 11.410161 |
| C | -2.734128 | 1.280207 | 10.038575 |
| C | 3.105080 | 6.849136 | 12.487943 |
| C | -1.454263 | 9.977299 | 11.107949 |
| C | -1.284261 | 1.168236 | 9.522950 |
| H | -0.892281 | 2.155808 | 9.249138 |
| H | -1.290301 | 0.541582 | 8.617222 |
| H | -0.597694 | 0.708849 | 10.240128 |
| C | -4.858158 | 4.251870 | 10.705038 |
| H | -4.149103 | 5.088597 | 10.770727 |
| H | -5.866214 | 4.655024 | 10.896772 |
| H | -4.846634 | 3.867372 | 9.681638 |
| C | 3.400955 | 6.265992 | 9.387508 |
| C | -4.793235 | 7.810069 | 9.103129 |
| H | -5.551010 | 7.562732 | 9.852320 |
| H | -4.129831 | 6.944865 | 8.980527 |
| H | -5.312043 | 7.979268 | 8.146341 |
| C | -3.227561 | 8.032924 | 13.706216 |
| H | -2.892982 | 7.054679 | 13.335841 |
| H | -3.917229 | 7.874713 | 14.550526 |
| H | -2.355280 | 8.571493 | 14.088997 |
| C | 2.006278 | 3.010774 | 10.514479 |
| H | 0.943731 | 3.213355 | 10.706690 |
| H | 2.194771 | 1.955095 | 10.770028 |
| H | 2.193575 | 3.128991 | 9.443904 |
| C | -2.106112 | 1.706951 | 13.113995 |
| C | 2.047793 | 6.733421 | 13.606800 |
| H | 1.038313 | 6.863819 | 13.194544 |
| H | 2.233028 | 7.528371 | 14.346543 |
| H | 2.081701 | 5.776012 | 14.135651 |
| C | -0.800022 | 9.884237 | 12.500296 |
| H | -1.427374 | 10.293989 | 13.300357 |
| H | 0.131514 | 10.472496 | 12.483922 |
| H | -0.534377 | 8.847528 | 12.746272 |
| C | -4.926334 | 10.279770 | 9.597780 |
| H | -5.689434 | 10.115450 | 10.368578 |
| H | -5.458748 | 10.438754 | 8.645957 |
| H | -4.395165 | 11.209985 | 9.834148 |
| C | -0.817858 | 0.927280 | 12.786262 |
| H | -0.090350 | 1.562633 | 12.265206 |
| H | -1.000125 | 0.028298 | 12.186257 |
| H | -0.360923 | 0.599875 | 13.733933 |
| C | 3.087351 | 8.323225 | 12.038765 |
| H | 3.876308 | 8.561173 | 11.315725 |
| H | 3.254425 | 8.956875 | 12.924475 |
| H | 2.115263 | 8.597156 | 11.609686 |
| C | -1.684947 | 2.834752 | 14.080192 |
| H | -1.101907 | 2.390854 | 14.902738 |
| H | -2.534695 | 3.361862 | 14.524798 |
| H | -1.057526 | 3.570672 | 13.559845 |
| C | 2.702013 | 7.533090 | 8.852279 |
| H | 1.624908 | 7.361284 | 8.734880 |
| H | 3.121083 | 7.762556 | 7.859743 |
| H | 2.846121 | 8.413552 | 9.485416 |
| C | 4.498505 | 6.510981 | 13.040075 |
| H | 4.544326 | 5.507977 | 13.481412 |
| H | 4.747057 | 7.226906 | 13.840824 |
| H | 5.284902 | 6.586886 | 12.278710 |
| C | -3.980752 | 9.077957 | 9.439133 |
| C | 4.908501 | 6.525054 | 9.538872 |
| H | 5.124629 | 7.376724 | 10.195452 |
| H | 5.326615 | 6.767727 | 8.548357 |
| H | 5.454058 | 5.652086 | 9.918254 |
| C | -4.312094 | 10.223100 | 13.073495 |
| H | -3.419455 | 10.788838 | 13.366843 |
| H | -4.958849 | 10.157494 | 13.963892 |
| H | -4.854613 | 10.805503 | 12.318183 |
| C | -0.361486 | 9.550980 | 10.107050 |
| H | 0.005082 | 8.540503 | 10.334364 |
| H | 0.488884 | 10.244910 | 10.210717 |
| H | -0.681029 | 9.576574 | 9.061704 |
| C | 4.377975 | 3.496932 | 11.219684 |
| H | 4.698779 | 3.566484 | 10.173397 |
| H | 4.508030 | 2.446543 | 11.527790 |
| H | 5.060552 | 4.102442 | 11.828830 |
| C | 2.478876 | 3.572101 | 12.857258 |
| H | 3.133863 | 4.027822 | 13.608809 |
| H | 2.529131 | 2.480782 | 13.000966 |
| H | 1.443079 | 3.884258 | 13.045582 |
| C | -3.101272 | 0.763945 | 13.807266 |
| H | -3.430120 | -0.056985 | 13.157798 |
| H | -3.991633 | 1.289171 | 14.173795 |
| H | -2.609996 | 0.311263 | 14.684315 |
| C | -4.554487 | 3.187943 | 11.779860 |
| C | -1.868111 | 11.433698 | 10.841096 |
| H | -2.204693 | 11.591437 | 9.809315 |
| H | -0.992419 | 12.084622 | 10.997761 |
| H | -2.658800 | 11.781683 | 11.517280 |
| C | -4.621801 | 3.931430 | 13.128148 |
| H | -4.564576 | 3.261148 | 13.993756 |
| H | -5.589248 | 4.455739 | 13.185826 |
| H | -3.829260 | 4.687499 | 13.204729 |
| C | -3.269245 | -0.114603 | 10.401917 |
| H | -2.646728 | -0.622748 | 11.148563 |
| H | -3.263234 | -0.742218 | 9.496049 |
| H | -4.300788 | -0.090063 | 10.774766 |
| C | -5.633804 | 2.093357 | 11.752475 |
| H | -5.731572 | 1.625137 | 10.765581 |
| H | -6.608208 | 2.550529 | 11.990538 |
| H | -5.455381 | 1.302463 | 12.491555 |
| C | -3.058206 | 9.312275 | 8.226398 |
| H | -3.687220 | 9.371375 | 7.324050 |
| H | -2.361718 | 8.474721 | 8.082307 |
| H | -2.492933 | 10.249423 | 8.288536 |
| C | -3.550430 | 1.845860 | 8.859535 |
| H | -4.628177 | 1.878032 | 9.056863 |
| H | -3.398965 | 1.185300 | 7.991081 |
| H | -3.201956 | 2.846921 | 8.570257 |
| C | 3.176341 | 5.183660 | 8.312709 |
| H | 3.714345 | 4.251351 | 8.519463 |
| H | 3.554963 | 5.570859 | 7.353373 |
| H | 2.108077 | 4.965822 | 8.176169 |
| Cl | -1.208838 | 5.345202 | 7.582337 |
| Charge: | 0 |
| Multiplicity: | 1 |
| Spin polarization: | 0 |