| Title: | /NpBn NpBn-restart |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494663 |
| 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 | |||
|---|---|---|---|
| /NpBn NpBn-restart | |||
| Np | 0.042510 | 3.396252 | 15.330852 |
| C | -2.014344 | 2.753651 | 13.995597 |
| H | -2.514445 | 3.733939 | 13.938470 |
| H | -1.711056 | 2.432747 | 12.990009 |
| C | -2.798706 | 1.749762 | 14.711616 |
| C | -2.774197 | 0.376851 | 14.349555 |
| H | -2.175533 | 0.072661 | 13.486987 |
| C | -3.515531 | -0.578008 | 15.041690 |
| H | -3.481406 | -1.621815 | 14.717674 |
| C | -4.309945 | -0.214967 | 16.137822 |
| H | -4.897424 | -0.963367 | 16.673021 |
| C | -4.341572 | 1.130554 | 16.524375 |
| H | -4.954388 | 1.438307 | 17.375966 |
| C | -3.601822 | 2.088174 | 15.833283 |
| H | -3.654444 | 3.133462 | 16.145863 |
| P | 2.364740 | 2.696535 | 12.564138 |
| N | 1.521512 | 3.193544 | 13.791667 |
| N | 2.973364 | 1.112595 | 12.577687 |
| N | 3.930720 | 3.373416 | 12.284073 |
| N | 1.494707 | 2.837286 | 11.123913 |
| C | 4.433129 | 1.052429 | 12.503968 |
| H | 4.767371 | 0.742944 | 11.494573 |
| H | 4.842032 | 0.331115 | 13.228283 |
| C | 4.939473 | 2.455763 | 12.830753 |
| H | 5.056107 | 2.562903 | 13.924666 |
| H | 5.917823 | 2.631246 | 12.360446 |
| C | 2.212712 | -0.107416 | 12.967292 |
| C | 2.383774 | -0.368157 | 14.476361 |
| H | 3.445077 | -0.499822 | 14.736078 |
| H | 1.849021 | -1.280635 | 14.778895 |
| H | 1.988070 | 0.477289 | 15.056997 |
| C | 2.742667 | -1.304099 | 12.154476 |
| H | 2.640631 | -1.114518 | 11.075921 |
| H | 2.161894 | -2.203705 | 12.403266 |
| H | 3.798067 | -1.521038 | 12.371450 |
| C | 0.719601 | 0.057181 | 12.646080 |
| H | 0.283085 | 0.913030 | 13.177135 |
| H | 0.184922 | -0.848621 | 12.963957 |
| H | 0.558347 | 0.201815 | 11.569774 |
| C | 4.184636 | 4.837142 | 12.473418 |
| C | 4.401334 | 5.193920 | 13.957855 |
| H | 3.525806 | 4.898057 | 14.550460 |
| H | 4.552308 | 6.277293 | 14.065398 |
| H | 5.291348 | 4.696853 | 14.368879 |
| C | 5.432693 | 5.217868 | 11.655712 |
| H | 6.340117 | 4.723487 | 12.030031 |
| H | 5.601020 | 6.302808 | 11.718298 |
| H | 5.299834 | 4.946409 | 10.598636 |
| C | 2.991224 | 5.643438 | 11.936752 |
| H | 2.808056 | 5.428421 | 10.876606 |
| H | 3.206656 | 6.715973 | 12.040213 |
| H | 2.078341 | 5.423525 | 12.506424 |
| C | 2.056977 | 2.296303 | 9.880116 |
| H | 1.280045 | 1.694512 | 9.376180 |
| H | 2.851961 | 1.592551 | 10.160101 |
| C | 2.611866 | 3.340305 | 8.908326 |
| H | 2.954711 | 2.848800 | 7.985731 |
| H | 3.465318 | 3.867182 | 9.355456 |
| H | 1.851063 | 4.082676 | 8.625023 |
| P | 1.325965 | 1.806274 | 18.458450 |
| N | 0.733064 | 2.459985 | 17.155373 |
| N | 3.008901 | 1.466437 | 18.579736 |
| N | 0.897354 | 0.191409 | 18.799267 |
| N | 0.997440 | 2.753920 | 19.816098 |
| C | 3.228878 | 0.053792 | 18.241871 |
| H | 4.181525 | -0.299071 | 18.662245 |
| H | 3.247910 | -0.116883 | 17.149674 |
| C | 2.055667 | -0.702221 | 18.863755 |
| H | 1.876353 | -1.632092 | 18.303037 |
| H | 2.280324 | -0.978775 | 19.911537 |
| C | 4.054313 | 2.438187 | 18.128963 |
| C | 4.278149 | 2.374030 | 16.605107 |
| H | 4.640081 | 1.384593 | 16.290024 |
| H | 5.039140 | 3.112548 | 16.313373 |
| H | 3.350676 | 2.593992 | 16.057752 |
| C | 5.367158 | 2.101850 | 18.862452 |
| H | 5.209399 | 2.101133 | 19.950581 |
| H | 6.130512 | 2.855640 | 18.620858 |
| H | 5.769421 | 1.122704 | 18.566547 |
| C | 3.645407 | 3.868083 | 18.512902 |
| H | 2.714623 | 4.163741 | 18.012644 |
| H | 4.437993 | 4.561792 | 18.198263 |
| H | 3.504941 | 3.962989 | 19.597582 |
| C | -0.450101 | -0.390956 | 18.530824 |
| C | -0.544568 | -0.866995 | 17.069450 |
| H | -0.403698 | -0.017350 | 16.388709 |
| H | -1.529429 | -1.307442 | 16.864019 |
| H | 0.223073 | -1.623753 | 16.846665 |
| C | -1.541800 | 0.656633 | 18.801944 |
| H | -1.519034 | 0.989547 | 19.848556 |
| H | -2.524028 | 0.213282 | 18.592527 |
| H | -1.430594 | 1.529993 | 18.146748 |
| C | -0.678301 | -1.577444 | 19.486120 |
| H | 0.032810 | -2.397048 | 19.310929 |
| H | -1.689756 | -1.978808 | 19.331460 |
| H | -0.588470 | -1.260895 | 20.535504 |
| C | 1.467514 | 2.313494 | 21.135081 |
| H | 1.922705 | 3.176393 | 21.653173 |
| H | 2.285370 | 1.600548 | 20.963556 |
| C | 0.398082 | 1.681669 | 22.029119 |
| H | 0.002337 | 0.767343 | 21.567906 |
| H | -0.441421 | 2.367855 | 22.214191 |
| H | 0.832384 | 1.416959 | 23.004720 |
| C | 0.009206 | 3.834424 | 19.764057 |
| H | -0.948957 | 3.510821 | 20.214396 |
| H | -0.187552 | 4.023482 | 18.700949 |
| C | 0.479464 | 5.123825 | 20.438548 |
| H | 1.409387 | 5.490063 | 19.980450 |
| H | 0.654353 | 4.995971 | 21.516634 |
| H | -0.292734 | 5.898559 | 20.323829 |
| P | -0.813282 | 6.977307 | 15.826759 |
| N | -0.403218 | 5.471802 | 15.646001 |
| N | -2.040674 | 7.334877 | 16.957831 |
| N | 0.282257 | 8.088337 | 16.551444 |
| N | -1.217732 | 7.677500 | 14.346712 |
| C | -1.569642 | 8.172776 | 18.061518 |
| H | -1.972949 | 9.199193 | 17.974014 |
| H | -1.885330 | 7.771453 | 19.037460 |
| C | -0.043144 | 8.183426 | 17.981735 |
| H | 0.369520 | 7.335365 | 18.558078 |
| H | 0.356982 | 9.114623 | 18.406953 |
| C | -3.277311 | 6.523567 | 17.137834 |
| C | -3.769181 | 6.013809 | 15.773513 |
| H | -4.012705 | 6.847741 | 15.103043 |
| H | -4.674276 | 5.406319 | 15.913474 |
| H | -3.011084 | 5.385909 | 15.289179 |
| C | -3.000952 | 5.324899 | 18.067443 |
| H | -2.229834 | 4.679274 | 17.625838 |
| H | -3.912469 | 4.729261 | 18.225826 |
| H | -2.645498 | 5.658652 | 19.053873 |
| C | -4.377642 | 7.416456 | 17.739977 |
| H | -4.123718 | 7.768505 | 18.749538 |
| H | -5.312911 | 6.843963 | 17.814656 |
| H | -4.560000 | 8.293848 | 17.102286 |
| C | 1.738441 | 8.098981 | 16.195037 |
| C | 1.899390 | 7.969930 | 14.673772 |
| H | 1.549589 | 6.992372 | 14.318775 |
| H | 2.964397 | 8.063177 | 14.420567 |
| H | 1.345298 | 8.757595 | 14.146634 |
| C | 2.502745 | 6.948799 | 16.880441 |
| H | 2.477573 | 7.036071 | 17.976017 |
| H | 3.558381 | 6.955770 | 16.572802 |
| H | 2.060692 | 5.984168 | 16.597732 |
| C | 2.325475 | 9.455507 | 16.627473 |
| H | 1.754876 | 10.281490 | 16.179089 |
| H | 3.369861 | 9.529834 | 16.291823 |
| H | 2.324436 | 9.580634 | 17.719213 |
| C | -1.549673 | 9.105988 | 14.278670 |
| H | -0.979803 | 9.560544 | 13.448535 |
| H | -1.166406 | 9.569439 | 15.197735 |
| C | -3.037594 | 9.422493 | 14.112680 |
| H | -3.459284 | 8.959488 | 13.208494 |
| H | -3.181250 | 10.509751 | 14.025583 |
| H | -3.608836 | 9.069625 | 14.981771 |
| C | -1.469810 | 6.857994 | 13.156670 |
| H | -1.183978 | 5.831781 | 13.423085 |
| H | -2.552165 | 6.837647 | 12.927197 |
| C | -0.691758 | 7.302971 | 11.917156 |
| H | -0.913734 | 6.621407 | 11.083077 |
| H | 0.391258 | 7.277914 | 12.099360 |
| H | -0.964732 | 8.317815 | 11.592735 |
| C | 0.299733 | 3.678609 | 11.017126 |
| H | 0.532275 | 4.616580 | 10.477520 |
| H | 0.029898 | 3.961869 | 12.042976 |
| C | -0.884100 | 2.983979 | 10.342340 |
| H | -0.699017 | 2.781225 | 9.277373 |
| H | -1.773587 | 3.627122 | 10.406908 |
| H | -1.119111 | 2.031855 | 10.838217 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |