| Title: | /UBn UBn-restart |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494674 |
| Program: | AMS 2024.105 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C49H103N12P3U |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 168 | |||
|---|---|---|---|
| /UBn UBn-restart | |||
| U | 6.429773 | 9.559475 | 5.350002 |
| P | 5.189534 | 11.152366 | 2.206062 |
| P | 4.122580 | 10.259084 | 8.124554 |
| P | 7.335749 | 5.990608 | 4.884752 |
| N | 6.908443 | 7.489141 | 5.072441 |
| N | 5.766996 | 10.475085 | 3.505405 |
| N | 4.948934 | 9.751278 | 6.891269 |
| N | 5.492484 | 10.199088 | 0.847423 |
| N | 5.647931 | 12.758200 | 1.872741 |
| N | 3.514310 | 11.520861 | 2.100419 |
| C | 9.349323 | 11.335354 | 5.888540 |
| N | 3.528459 | 11.848251 | 8.115074 |
| N | 5.007843 | 10.112458 | 9.554497 |
| N | 2.552777 | 9.594695 | 8.411561 |
| N | 7.757004 | 5.294462 | 6.361692 |
| C | 7.007772 | 13.312949 | 2.140958 |
| N | 8.557967 | 5.655377 | 3.742246 |
| C | 6.463456 | 9.102748 | 0.891006 |
| H | 6.682095 | 8.924728 | 1.951524 |
| H | 7.415456 | 9.405275 | 0.414211 |
| C | 7.257942 | 14.497743 | 1.189355 |
| H | 7.164999 | 14.185709 | 0.138838 |
| H | 8.275611 | 14.881403 | 1.347563 |
| H | 6.560415 | 15.328808 | 1.365465 |
| N | 6.246695 | 4.871194 | 4.166382 |
| C | 4.505150 | 13.672310 | 1.812092 |
| H | 4.280994 | 13.952406 | 0.765179 |
| H | 4.704137 | 14.598775 | 2.371630 |
| C | 3.471184 | 7.316890 | 8.761368 |
| H | 3.247037 | 6.246021 | 8.658839 |
| H | 3.649721 | 7.533154 | 9.822074 |
| H | 4.388973 | 7.526325 | 8.195935 |
| C | 2.208655 | 10.650471 | 4.068759 |
| H | 1.862722 | 11.649440 | 4.371267 |
| H | 3.124206 | 10.415534 | 4.629857 |
| H | 1.429524 | 9.929832 | 4.357554 |
| C | 2.288541 | 8.133041 | 8.215590 |
| C | 5.020704 | 10.648252 | -0.468190 |
| H | 4.211016 | 11.369117 | -0.290885 |
| H | 4.554183 | 9.791553 | -0.986479 |
| C | 10.178279 | 11.015312 | 4.782502 |
| H | 10.213926 | 9.979556 | 4.435625 |
| C | 7.114924 | 13.781197 | 3.603547 |
| H | 6.366972 | 14.556561 | 3.830075 |
| H | 8.110908 | 14.194637 | 3.811049 |
| H | 6.952922 | 12.933177 | 4.281851 |
| C | 2.450355 | 10.567066 | 2.548302 |
| C | 9.345866 | 12.692678 | 6.298119 |
| H | 8.730181 | 12.982003 | 7.154145 |
| C | 8.077474 | 12.244276 | 1.863203 |
| H | 7.954510 | 11.373653 | 2.520098 |
| H | 9.069427 | 12.668647 | 2.066136 |
| H | 8.040763 | 11.911117 | 0.817014 |
| C | 4.296446 | 13.066425 | 7.731797 |
| C | 1.152175 | 10.914635 | 1.794181 |
| H | 1.321389 | 10.888725 | 0.708086 |
| H | 0.767907 | 11.908364 | 2.064279 |
| H | 0.370342 | 10.182547 | 2.043403 |
| C | 3.321748 | 12.937204 | 2.439829 |
| H | 3.311940 | 13.107318 | 3.532191 |
| H | 2.373057 | 13.307330 | 2.025125 |
| C | 2.841658 | 9.126337 | 2.186534 |
| H | 2.035085 | 8.449449 | 2.502305 |
| H | 3.762769 | 8.822893 | 2.700318 |
| H | 2.990586 | 9.014676 | 1.104700 |
| C | 8.521224 | 10.321788 | 6.548068 |
| H | 8.218896 | 10.612716 | 7.565676 |
| H | 9.021717 | 9.338272 | 6.598089 |
| C | 2.081282 | 7.780672 | 6.728346 |
| H | 1.198572 | 8.285520 | 6.310868 |
| H | 1.922889 | 6.698517 | 6.617688 |
| H | 2.963975 | 8.071025 | 6.143605 |
| C | 6.092467 | 11.272334 | -1.364901 |
| H | 5.655697 | 11.547465 | -2.336477 |
| H | 6.922922 | 10.577713 | -1.558727 |
| H | 6.501330 | 12.179577 | -0.900839 |
| C | 9.780490 | 6.485854 | 3.548150 |
| C | 3.873659 | 9.636954 | 11.767782 |
| H | 2.998287 | 9.151273 | 11.316305 |
| H | 3.553271 | 10.133966 | 12.695510 |
| H | 4.602994 | 8.860736 | 12.042889 |
| C | 4.470481 | 10.665192 | 10.804032 |
| H | 3.705466 | 11.404605 | 10.531472 |
| H | 5.273190 | 11.229555 | 11.310649 |
| C | 6.190581 | 9.252276 | 9.648243 |
| H | 6.423685 | 8.935358 | 8.622728 |
| H | 5.956625 | 8.333897 | 10.219531 |
| C | 1.031290 | 7.760627 | 9.022677 |
| H | 1.158915 | 8.026409 | 10.081908 |
| H | 0.854084 | 6.677453 | 8.954406 |
| H | 0.130865 | 8.264192 | 8.643868 |
| C | 5.957157 | 7.811457 | 0.247062 |
| H | 5.749418 | 7.929059 | -0.826355 |
| H | 5.038595 | 7.461530 | 0.739182 |
| H | 6.723709 | 7.028729 | 0.346007 |
| C | 4.126792 | 13.335689 | 6.223858 |
| H | 4.669678 | 14.244478 | 5.924543 |
| H | 3.066653 | 13.476239 | 5.964082 |
| H | 4.515466 | 12.489104 | 5.640069 |
| C | 4.632005 | 5.000153 | 6.047235 |
| H | 5.192908 | 4.224004 | 6.584086 |
| H | 3.567997 | 4.902783 | 6.303395 |
| H | 4.975366 | 5.985208 | 6.387769 |
| C | 10.952418 | 11.979398 | 4.139917 |
| H | 11.582048 | 11.686197 | 3.295295 |
| C | 2.069525 | 11.919647 | 8.196115 |
| H | 1.663029 | 12.646060 | 7.475549 |
| H | 1.742342 | 12.228594 | 9.207939 |
| C | 5.789043 | 12.894430 | 8.051217 |
| H | 6.223935 | 12.044079 | 7.509716 |
| H | 5.950743 | 12.738367 | 9.125770 |
| H | 6.325908 | 13.802134 | 7.742454 |
| C | 4.014214 | 5.986668 | 3.829170 |
| H | 2.959801 | 5.973439 | 4.140658 |
| H | 4.036314 | 5.885872 | 2.734698 |
| H | 4.446868 | 6.959624 | 4.098679 |
| C | 1.550665 | 10.521336 | 7.868036 |
| H | 0.571883 | 10.353973 | 8.340252 |
| H | 1.430598 | 10.416595 | 6.773906 |
| C | 3.772751 | 14.262171 | 8.550027 |
| H | 4.357873 | 15.159737 | 8.304197 |
| H | 3.875425 | 14.067980 | 9.627717 |
| H | 2.718236 | 14.485562 | 8.335462 |
| C | 4.790983 | 4.852378 | 4.527382 |
| C | 10.933286 | 13.313805 | 4.565745 |
| H | 11.545712 | 14.067762 | 4.067614 |
| C | 10.120914 | 13.656194 | 5.654593 |
| H | 10.097895 | 14.689554 | 6.011527 |
| C | 7.408803 | 9.940519 | 10.265465 |
| H | 7.651692 | 10.869239 | 9.730940 |
| H | 8.281264 | 9.274328 | 10.198387 |
| H | 7.259303 | 10.182461 | 11.327764 |
| C | 10.280319 | 7.005533 | 4.905741 |
| H | 10.542375 | 6.176668 | 5.575690 |
| H | 9.519608 | 7.625844 | 5.395384 |
| H | 11.175017 | 7.625481 | 4.754088 |
| C | 8.093288 | 4.801799 | 2.648061 |
| H | 8.398575 | 5.200066 | 1.667665 |
| H | 8.510819 | 3.781489 | 2.740888 |
| C | 10.887979 | 5.610150 | 2.933586 |
| H | 11.812547 | 6.198252 | 2.847568 |
| H | 10.628438 | 5.253064 | 1.927265 |
| H | 11.093555 | 4.736664 | 3.569446 |
| C | 8.108599 | 3.870253 | 6.426418 |
| H | 7.587517 | 3.420555 | 7.290175 |
| H | 7.683000 | 3.392678 | 5.533185 |
| C | 6.567494 | 4.771875 | 2.735198 |
| H | 6.177111 | 3.833315 | 2.317092 |
| H | 6.141664 | 5.611529 | 2.156092 |
| C | 9.475272 | 7.679284 | 2.621177 |
| H | 8.706872 | 8.318977 | 3.076630 |
| H | 9.103311 | 7.340232 | 1.642576 |
| H | 10.377592 | 8.283567 | 2.444428 |
| C | 8.025696 | 6.116979 | 7.546060 |
| H | 7.768047 | 7.149213 | 7.272482 |
| H | 9.107180 | 6.109141 | 7.778790 |
| C | 9.606944 | 3.571589 | 6.516915 |
| H | 10.125503 | 3.920321 | 5.613855 |
| H | 9.768481 | 2.487254 | 6.609683 |
| H | 10.070931 | 4.051196 | 7.391190 |
| C | 4.215884 | 3.485096 | 4.113658 |
| H | 4.793828 | 2.670680 | 4.573611 |
| H | 4.218805 | 3.344764 | 3.023734 |
| H | 3.172104 | 3.405852 | 4.450044 |
| C | 7.230017 | 5.701700 | 8.785026 |
| H | 7.476624 | 6.372972 | 9.620628 |
| H | 7.463586 | 4.676945 | 9.108751 |
| H | 6.149243 | 5.767969 | 8.600487 |
| Charge: | 0 |
| Multiplicity: | 3 |
| Spin polarization: | 2 |