GENERAL INFO
| Title: | NICS0-5_cop3p5_PBE0D4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113901 |
| Program: | Orca 6.1.x - STABLE |
| Author: | García-Padilla, Eduardo |
| Formula: | HCoP8 |
| Calculation type: | Single point |
| Method: | DFT ( pbe0 ) |
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 | -0.05293426449286Eh |
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 | -4112.89055104161525 | Eh |
| Nuclear Repulsion | 1818.74054465167706 | Eh |
| Electronic Energy | -5931.58288049831026 | Eh |
| One Electron Energy | -9349.11745795499155 | Eh |
| Two Electron Energy | 3417.53457745668175 | Eh |
| Potential Energy | -8219.42024296329691 | Eh |
| Kinetic Energy | 4106.52969192168075 | Eh |
| Virial Ratio | 2.00154896216444 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.001048459 | 0.000175135 | -0.000873324 |
| y | 0.005921846 | 0.001547189 | 0.007469035 |
| z | -0.465945183 | -0.180086021 | -0.646031204 |
| μ [Debye] | 1.642192064 |
Frontier orbitals
All
Homo/Lumo range:
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| P(0) | 968.012 | -939.928 | 28.084 | |
| P(1) | 967.643 | -954.381 | 13.261 | |
| P(2) | 968.125 | -936.337 | 31.788 | |
| P(3) | 967.674 | -951.357 | 16.316 | |
| P(4) | 967.770 | -947.373 | 20.397 | |
| P(5) | 969.221 | -404.238 | 564.983 | |
| P(6) | 969.225 | -412.582 | 556.643 | |
| P(7) | 969.245 | -407.564 | 561.681 | |
| Co(8) | 2161.348 | -3448.516 | -1287.168 | |
| H(9) | 30.602 | 15.856 | 46.458 |
Final results
| Total Energy | -4112.89055104 | Eh |
| Dispersion correction | -0.03471332 | Eh |
| Final Single Point Energy | -4112.92526436 | Eh |
| CPCM Dielectric | -0.05293426 | Eh |
| Nuclear Repulsion | 1818.74054465 | Eh |
Report data
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