| Title: | /NpCl NpCl-singlepoint |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494676 |
| 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-singlepoint | |||
| Np | 10.027486 | 11.194970 | 5.500062 |
| P | 8.593377 | 12.139840 | 2.260597 |
| P | 8.239257 | 12.172744 | 8.549467 |
| P | 13.562492 | 12.301339 | 5.660548 |
| Cl | 9.758926 | 8.579242 | 5.542105 |
| N | 9.129998 | 11.907288 | 3.722269 |
| N | 12.043756 | 11.965016 | 5.546066 |
| N | 8.965572 | 11.951348 | 7.172389 |
| N | 9.354130 | 11.354733 | 0.969426 |
| N | 6.963378 | 11.744237 | 2.187963 |
| N | 7.805698 | 13.786023 | 8.982087 |
| N | 14.209402 | 12.712162 | 4.120857 |
| N | 14.667759 | 11.156370 | 6.290274 |
| N | 6.865352 | 11.210162 | 8.647199 |
| N | 8.809021 | 13.700881 | 1.557696 |
| C | 6.155136 | 11.560973 | 3.399660 |
| N | 9.109141 | 11.925074 | 9.980653 |
| N | 14.067788 | 13.520321 | 6.726397 |
| C | 6.261956 | 11.684836 | 0.901675 |
| C | 7.300285 | 14.742931 | 7.941775 |
| C | 7.393874 | 14.816039 | 3.267927 |
| C | 13.301029 | 14.772315 | 6.991884 |
| C | 9.206348 | 13.129854 | 10.805646 |
| C | 8.807250 | 9.060935 | 1.762202 |
| C | 8.441899 | 15.318541 | 7.078703 |
| C | 8.816091 | 14.306277 | 9.912345 |
| C | 14.591270 | 9.698520 | 5.938051 |
| C | 5.795231 | 10.104542 | 3.693044 |
| C | 6.286036 | 10.547855 | 7.471526 |
| C | 5.487611 | 12.952183 | 0.533334 |
| C | 11.447371 | 11.119303 | 9.756594 |
| C | 14.926653 | 11.498278 | 7.696388 |
| C | 9.953433 | 12.288000 | 0.012686 |
| C | 15.646197 | 12.983604 | 3.983071 |
| C | 10.025986 | 10.777912 | 10.245009 |
| C | 15.984257 | 14.467333 | 3.840442 |
| C | 6.106910 | 11.130285 | 9.900565 |
| C | 8.638820 | 14.946470 | 2.377928 |
| C | 9.863346 | 15.216812 | 3.273495 |
| C | 12.617781 | 15.251279 | 5.702360 |
| C | 9.785116 | 9.923369 | 0.954034 |
| C | 15.009361 | 13.023583 | 7.734845 |
| C | 4.882984 | 12.046399 | 9.971615 |
| C | 14.218891 | 9.538030 | 4.456085 |
| C | 13.403287 | 12.715844 | 2.988344 |
| C | 6.369966 | 9.022585 | 7.512097 |
| C | 9.530860 | 9.513941 | 9.528579 |
| C | 14.280865 | 15.861899 | 7.460005 |
| C | 10.002098 | 13.649365 | 0.701011 |
| C | 11.198519 | 9.791492 | 1.550051 |
| C | 15.989075 | 9.091703 | 6.151970 |
| C | 12.229997 | 14.523955 | 8.070382 |
| C | 13.559523 | 8.956048 | 6.807069 |
| C | 9.770807 | 9.426577 | -0.502954 |
| C | 8.421514 | 16.125043 | 1.413199 |
| C | 10.035977 | 10.494737 | 11.757718 |
| C | 13.791661 | 12.960362 | 1.721012 |
| C | 6.565285 | 15.885080 | 8.664584 |
| C | 6.296685 | 14.027674 | 7.023731 |
| H | 5.239002 | 12.170579 | 3.309819 |
| H | 6.726937 | 11.967071 | 4.243044 |
| H | 7.010511 | 11.468041 | 0.126459 |
| H | 5.580063 | 10.817743 | 0.922600 |
| H | 6.499441 | 14.588282 | 2.675600 |
| H | 7.229811 | 15.767311 | 3.792306 |
| H | 7.529865 | 14.035879 | 4.026594 |
| H | 8.533460 | 13.063674 | 11.680987 |
| H | 10.230494 | 13.275116 | 11.179932 |
| H | 7.789140 | 9.131742 | 1.358413 |
| H | 8.792588 | 9.345436 | 2.820869 |
| H | 9.130952 | 8.012665 | 1.712578 |
| H | 8.028028 | 15.984066 | 6.308424 |
| H | 8.990795 | 14.507285 | 6.583812 |
| H | 9.149634 | 15.908711 | 7.677006 |
| H | 8.400149 | 15.124397 | 10.516863 |
| H | 9.711058 | 14.684937 | 9.387001 |
| H | 5.295801 | 9.623785 | 2.839849 |
| H | 5.107668 | 10.055525 | 4.550106 |
| H | 6.693610 | 9.523676 | 3.940110 |
| H | 5.235816 | 10.871491 | 7.355613 |
| H | 6.830720 | 10.914533 | 6.592602 |
| H | 6.178412 | 13.797406 | 0.418828 |
| H | 4.741522 | 13.210779 | 1.298606 |
| H | 4.952125 | 12.807451 | -0.416495 |
| H | 11.442311 | 11.312357 | 8.675136 |
| H | 12.135902 | 10.286449 | 9.961939 |
| H | 11.840744 | 12.013209 | 10.262442 |
| H | 15.871973 | 11.050893 | 8.032900 |
| H | 14.119157 | 11.147894 | 8.365510 |
| H | 10.970905 | 11.974121 | -0.262805 |
| H | 9.352221 | 12.339423 | -0.913741 |
| H | 16.144238 | 12.558358 | 4.863891 |
| H | 16.011750 | 12.415946 | 3.110119 |
| H | 15.737195 | 15.004061 | 4.765238 |
| H | 15.428731 | 14.928684 | 3.013685 |
| H | 17.059013 | 14.593538 | 3.645442 |
| H | 6.797539 | 11.367664 | 10.721650 |
| H | 5.801150 | 10.081442 | 10.051355 |
| H | 10.773628 | 15.402391 | 2.687076 |
| H | 10.042899 | 14.355415 | 3.929056 |
| H | 9.685874 | 16.103559 | 3.898352 |
| H | 13.351576 | 15.461798 | 4.913957 |
| H | 12.057286 | 16.172563 | 5.911856 |
| H | 11.911393 | 14.500900 | 5.329244 |
| H | 14.744110 | 13.384349 | 8.739145 |
| H | 16.036797 | 13.365732 | 7.512514 |
| H | 5.192841 | 13.098050 | 9.921307 |
| H | 4.343901 | 11.886541 | 10.916931 |
| H | 4.178468 | 11.848606 | 9.151216 |
| H | 14.937782 | 10.049976 | 3.802959 |
| H | 13.215100 | 9.928238 | 4.246182 |
| H | 14.221347 | 8.469337 | 4.204159 |
| H | 12.360838 | 12.483493 | 3.217342 |
| H | 5.895346 | 8.605734 | 8.411965 |
| H | 7.414590 | 8.689411 | 7.472689 |
| H | 5.852374 | 8.599714 | 6.639187 |
| H | 9.510158 | 9.636296 | 8.438718 |
| H | 8.523718 | 9.237429 | 9.865189 |
| H | 10.213698 | 8.683995 | 9.755130 |
| H | 15.064765 | 16.033320 | 6.709193 |
| H | 14.764754 | 15.606413 | 8.412573 |
| H | 13.736331 | 16.804597 | 7.608659 |
| H | 9.978537 | 14.457147 | -0.043552 |
| H | 10.937501 | 13.744745 | 1.281937 |
| H | 11.930879 | 10.411373 | 1.014163 |
| H | 11.542244 | 8.748175 | 1.507756 |
| H | 11.194057 | 10.106296 | 2.602339 |
| H | 16.739327 | 9.633533 | 5.559459 |
| H | 15.987770 | 8.039373 | 5.835467 |
| H | 16.293421 | 9.114072 | 7.207523 |
| H | 11.504576 | 13.777161 | 7.721527 |
| H | 11.695602 | 15.457947 | 8.298534 |
| H | 12.680302 | 14.161811 | 9.006211 |
| H | 13.504605 | 7.900558 | 6.507597 |
| H | 12.558309 | 9.387884 | 6.685650 |
| H | 13.827403 | 8.985272 | 7.872658 |
| H | 10.496679 | 9.956555 | -1.134244 |
| H | 8.771053 | 9.547365 | -0.944098 |
| H | 10.030118 | 8.359368 | -0.526578 |
| H | 9.305251 | 16.318839 | 0.790545 |
| H | 8.220267 | 17.039856 | 1.988060 |
| H | 7.564054 | 15.933033 | 0.753162 |
| H | 10.670294 | 9.621688 | 11.963206 |
| H | 9.020681 | 10.273303 | 12.116326 |
| H | 10.434186 | 11.337411 | 12.339239 |
| H | 14.812564 | 13.209320 | 1.435257 |
| H | 13.051867 | 12.905127 | 0.925222 |
| H | 6.112185 | 16.560146 | 7.925162 |
| H | 7.244357 | 16.486992 | 9.283832 |
| H | 5.767403 | 15.487223 | 9.307011 |
| H | 5.879347 | 14.754603 | 6.313824 |
| H | 5.471479 | 13.589564 | 7.598208 |
| H | 6.787205 | 13.236219 | 6.443292 |
| Charge: | 0 |
| Multiplicity: | 4 |
| Spin polarization: | 3 |
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -615.408138 | eV |
| Kinetic Energy | 807.447313 | eV |
| Coulomb (Steric+OrbInt) Energy | -256.421331 | eV |
| XC Energy | -789.546726 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -853.928882 | eV |