| Title: | /NpCl NpCl-eda |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494677 |
| Program: | AMS 2024.105 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C42H94ClN12NpP3 |
| Calculation type: | Single point (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| 153 | |||
|---|---|---|---|
| /NpCl NpCl-eda | |||
| Cl | 9.781224 | 8.578312 | 5.545839 |
| Np | 10.029979 | 11.195774 | 5.502553 |
| P | 8.589494 | 12.140277 | 2.265918 |
| P | 8.242958 | 12.171334 | 8.555344 |
| P | 13.564074 | 12.301548 | 5.654898 |
| N | 9.122779 | 11.910823 | 3.729265 |
| N | 12.045446 | 11.963475 | 5.540297 |
| N | 8.981047 | 11.948493 | 7.184823 |
| N | 9.352243 | 11.353237 | 0.977051 |
| N | 6.960009 | 11.742256 | 2.189784 |
| N | 7.808181 | 13.785373 | 8.984147 |
| N | 14.208839 | 12.715485 | 4.115948 |
| N | 14.670027 | 11.157282 | 6.283031 |
| N | 6.867246 | 11.210847 | 8.643529 |
| N | 8.806052 | 13.700468 | 1.560272 |
| C | 6.149072 | 11.561690 | 3.399950 |
| N | 9.101726 | 11.922907 | 9.993399 |
| N | 14.068500 | 13.519712 | 6.722459 |
| C | 6.261095 | 11.683525 | 0.902076 |
| C | 7.307495 | 14.741987 | 7.941471 |
| C | 7.388335 | 14.818810 | 3.265727 |
| C | 13.301199 | 14.770689 | 6.990300 |
| C | 9.196345 | 13.129377 | 10.816707 |
| C | 8.804211 | 9.061511 | 1.774668 |
| C | 8.452410 | 15.317013 | 7.082286 |
| C | 8.815236 | 14.305000 | 9.918569 |
| C | 14.598430 | 9.700081 | 5.927372 |
| C | 5.782819 | 10.106213 | 3.690531 |
| C | 6.295808 | 10.546597 | 7.465042 |
| C | 5.487131 | 12.950925 | 0.532983 |
| C | 11.441726 | 11.119294 | 9.772304 |
| C | 14.926851 | 11.496881 | 7.690132 |
| C | 9.951143 | 12.285018 | 0.018544 |
| C | 15.645042 | 12.988824 | 3.977254 |
| C | 10.020200 | 10.777281 | 10.259965 |
| C | 15.981008 | 14.472762 | 3.832489 |
| C | 6.100363 | 11.130153 | 9.891861 |
| C | 8.634854 | 14.947588 | 2.377802 |
| C | 9.857663 | 15.220243 | 3.275106 |
| C | 12.613865 | 15.248935 | 5.702699 |
| C | 9.781885 | 9.921488 | 0.963477 |
| C | 15.010673 | 13.021908 | 7.730124 |
| C | 4.880152 | 12.051561 | 9.958151 |
| C | 14.219831 | 9.540863 | 4.446822 |
| C | 13.402391 | 12.717599 | 2.983433 |
| C | 6.388170 | 9.021758 | 7.504006 |
| C | 9.526678 | 9.512095 | 9.544552 |
| C | 14.280999 | 15.861390 | 7.456103 |
| C | 10.000462 | 13.646761 | 0.705311 |
| C | 11.196046 | 9.789367 | 1.557691 |
| C | 15.999879 | 9.099027 | 6.133528 |
| C | 12.233379 | 14.520767 | 8.071697 |
| C | 13.573374 | 8.951614 | 6.799279 |
| C | 9.765147 | 9.421765 | -0.492529 |
| C | 8.419151 | 16.124161 | 1.410119 |
| C | 10.028781 | 10.496169 | 11.773006 |
| C | 13.790476 | 12.961875 | 1.715955 |
| C | 6.570134 | 15.884901 | 8.660785 |
| C | 6.307204 | 14.027058 | 7.019575 |
| H | 5.235507 | 12.175301 | 3.310419 |
| H | 6.722147 | 11.963811 | 4.244369 |
| H | 7.011442 | 11.467537 | 0.128409 |
| H | 5.579395 | 10.816219 | 0.921002 |
| H | 6.494721 | 14.591423 | 2.671908 |
| H | 7.224031 | 15.770549 | 3.789211 |
| H | 7.522481 | 14.038990 | 4.025055 |
| H | 8.516987 | 13.066483 | 11.687250 |
| H | 10.218115 | 13.272631 | 11.197991 |
| H | 7.786048 | 9.130681 | 1.370718 |
| H | 8.789493 | 9.349789 | 2.832338 |
| H | 9.128436 | 8.013225 | 1.728812 |
| H | 8.041307 | 15.981416 | 6.309566 |
| H | 9.003464 | 14.505432 | 6.590368 |
| H | 9.157540 | 15.908001 | 7.682843 |
| H | 8.398484 | 15.125956 | 10.518676 |
| H | 9.714322 | 14.679508 | 9.397109 |
| H | 5.277900 | 9.630205 | 2.837894 |
| H | 5.098341 | 10.058038 | 4.550100 |
| H | 6.679466 | 9.520390 | 3.932232 |
| H | 5.244051 | 10.864475 | 7.347344 |
| H | 6.839913 | 10.917870 | 6.587601 |
| H | 6.177968 | 13.796387 | 0.420510 |
| H | 4.739313 | 13.208765 | 1.296868 |
| H | 4.953621 | 12.806592 | -0.418004 |
| H | 11.437178 | 11.309535 | 8.690373 |
| H | 12.131163 | 10.287855 | 9.980582 |
| H | 11.833233 | 12.014959 | 10.276509 |
| H | 15.870968 | 11.047847 | 8.027838 |
| H | 14.117516 | 11.146694 | 8.357236 |
| H | 10.968291 | 11.970589 | -0.257422 |
| H | 9.348963 | 12.335464 | -0.907378 |
| H | 16.144376 | 12.566792 | 4.858813 |
| H | 16.011534 | 12.419609 | 3.105526 |
| H | 15.735107 | 15.009381 | 4.757744 |
| H | 15.424100 | 14.933943 | 3.006671 |
| H | 17.055483 | 14.599817 | 3.636234 |
| H | 6.786738 | 11.360925 | 10.718424 |
| H | 5.788653 | 10.082156 | 10.036079 |
| H | 10.769231 | 15.403419 | 2.689925 |
| H | 10.035378 | 14.360838 | 3.933782 |
| H | 9.679402 | 16.109114 | 3.896744 |
| H | 13.345307 | 15.462029 | 4.912758 |
| H | 12.051672 | 16.168739 | 5.914225 |
| H | 11.908489 | 14.497154 | 5.330523 |
| H | 14.746155 | 13.382235 | 8.734731 |
| H | 16.038158 | 13.363592 | 7.507091 |
| H | 5.195047 | 13.101956 | 9.912904 |
| H | 4.334310 | 11.891333 | 10.899546 |
| H | 4.179971 | 11.859460 | 9.132648 |
| H | 14.934365 | 10.055182 | 3.790798 |
| H | 13.213974 | 9.928528 | 4.242196 |
| H | 14.223787 | 8.472432 | 4.193787 |
| H | 12.360125 | 12.484739 | 3.213252 |
| H | 5.915851 | 8.601879 | 8.403716 |
| H | 7.434486 | 8.694032 | 7.464530 |
| H | 5.872791 | 8.596730 | 6.630798 |
| H | 9.508964 | 9.632981 | 8.454526 |
| H | 8.518566 | 9.236558 | 9.879263 |
| H | 10.208622 | 8.682286 | 9.774364 |
| H | 15.063815 | 16.032280 | 6.704053 |
| H | 14.766446 | 15.606673 | 8.408122 |
| H | 13.736283 | 16.803948 | 7.604851 |
| H | 9.979109 | 14.454093 | -0.039797 |
| H | 10.935095 | 13.741297 | 1.287664 |
| H | 11.927970 | 10.408002 | 1.019752 |
| H | 11.538973 | 8.745725 | 1.516724 |
| H | 11.193492 | 10.105650 | 2.609568 |
| H | 16.744401 | 9.644116 | 5.536825 |
| H | 16.001302 | 8.046630 | 5.817157 |
| H | 16.310131 | 9.122882 | 7.187347 |
| H | 11.507426 | 13.773610 | 7.724708 |
| H | 11.699049 | 15.454202 | 8.302302 |
| H | 12.686809 | 14.158138 | 9.005804 |
| H | 13.521715 | 7.896514 | 6.497868 |
| H | 12.569783 | 9.379365 | 6.682664 |
| H | 13.845698 | 8.979771 | 7.863776 |
| H | 10.491011 | 9.949421 | -1.125776 |
| H | 8.765011 | 9.543067 | -0.932687 |
| H | 10.022873 | 8.354123 | -0.514270 |
| H | 9.304779 | 16.318106 | 0.790180 |
| H | 8.214529 | 17.039687 | 1.982641 |
| H | 7.564267 | 15.929515 | 0.747510 |
| H | 10.663017 | 9.623526 | 11.980403 |
| H | 9.013078 | 10.275243 | 12.130815 |
| H | 10.426208 | 11.339713 | 12.353833 |
| H | 14.811453 | 13.211002 | 1.430538 |
| H | 13.050919 | 12.906170 | 0.919987 |
| H | 6.119816 | 16.559316 | 7.919077 |
| H | 7.247171 | 16.487278 | 9.281814 |
| H | 5.769937 | 15.487735 | 9.300776 |
| H | 5.892994 | 14.753925 | 6.307798 |
| H | 5.479587 | 13.589253 | 7.590818 |
| H | 6.799770 | 13.235398 | 6.441083 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -6.376845 | eV |
| Kinetic Energy | 10.984887 | eV |
| Coulomb (Steric+OrbInt) Energy | -8.677438 | eV |
| XC Energy | -1.250861 | eV |
| Dispersion Energy | -0.168998 | eV |
| Total Bonding Energy | -5.489255 | eV |