GENERAL INFO
| Title: | NICS0-5_cop3p5_TPSShD4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113902 |
| Program: | Orca 6.1.x - STABLE |
| Author: | García-Padilla, Eduardo |
| Formula: | HCoP8 |
| Calculation type: | Single point |
| Method: | DFT ( tpssh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | Co9 | 2.333555 |
| P1 | P2 | 2.125870 |
| P2 | Co9 | 2.300065 |
| P2 | P3 | 2.127502 |
| P3 | Co9 | 2.340391 |
| P3 | P4 | 2.129880 |
| P4 | Co9 | 2.308485 |
| P4 | P5 | 2.124037 |
| P5 | Co9 | 2.317868 |
| P6 | Co9 | 2.258900 |
| P6 | H10 | 1.337815 |
| P7 | Co9 | 2.264510 |
| P7 | H10 | 1.338054 |
| P8 | Co9 | 2.261072 |
| P8 | H10 | 1.337913 |
Solvation input
| CPCM Dielectric | -0.05291999744953Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| Co | 1.9200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4114.32771185044021 | Eh |
| Nuclear Repulsion | 1818.74054465167706 | Eh |
| Electronic Energy | -5933.02005391220155 | Eh |
| One Electron Energy | -9348.98241348846932 | Eh |
| Two Electron Energy | 3415.96235957626732 | Eh |
| Potential Energy | -8222.41974532793574 | Eh |
| Kinetic Energy | 4108.09203347749553 | Eh |
| Virial Ratio | 2.00151790133282 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.001048459 | 0.000241620 | -0.000806839 |
| y | 0.005921846 | 0.001366363 | 0.007288208 |
| z | -0.465945183 | -0.084483259 | -0.550428442 |
| μ [Debye] | 1.399202055 |
Frontier orbitals
All
Homo/Lumo range:
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| P(0) | 970.069 | -925.992 | 44.078 | |
| P(1) | 969.652 | -921.649 | 48.003 | |
| P(2) | 970.130 | -925.911 | 44.219 | |
| P(3) | 969.714 | -923.695 | 46.019 | |
| P(4) | 969.843 | -925.060 | 44.783 | |
| P(5) | 971.278 | -423.341 | 547.937 | |
| P(6) | 971.281 | -428.358 | 542.924 | |
| P(7) | 971.287 | -425.295 | 545.992 | |
| Co(8) | 2169.835 | -2982.454 | -812.618 | |
| H(9) | 33.651 | 11.361 | 45.013 |
Final results
| Total Energy | -4114.32771185 | Eh |
| Dispersion correction | -0.04843535 | Eh |
| Final Single Point Energy | -4114.3761472 | Eh |
| CPCM Dielectric | -0.05292 | Eh |
| Nuclear Repulsion | 1818.74054465 | Eh |
Report data
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