GENERAL INFO
| Title: | NBO_HLTopt_p3p5co |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113894 |
| Program: | Orca 6.1.x - STABLE |
| Author: | García-Padilla, Eduardo |
| Formula: | CoP8 |
| Calculation type: | Single point |
| Method: | DFT ( tpssh ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| P1 | P2 | 2.125869 |
| P1 | Co9 | 2.333554 |
| P2 | P3 | 2.127502 |
| P2 | Co9 | 2.300065 |
| P3 | P4 | 2.129880 |
| P3 | Co9 | 2.340391 |
| P4 | Co9 | 2.308486 |
| P4 | P5 | 2.124037 |
| P5 | Co9 | 2.317867 |
| P6 | Co9 | 2.258899 |
| P7 | Co9 | 2.264509 |
| P8 | Co9 | 2.261072 |
Solvation input
| CPCM Dielectric | -0.05291771518867Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| Co | 1.9200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4114.32771386815512 | Eh |
| Nuclear Repulsion | 1818.74054465167660 | Eh |
| Electronic Energy | -5933.02005759765780 | Eh |
| One Electron Energy | -9348.97819631643870 | Eh |
| Two Electron Energy | 3415.95813871878045 | Eh |
| Potential Energy | -8222.41952024858983 | Eh |
| Kinetic Energy | 4108.09180638043472 | Eh |
| Virial Ratio | 2.00151795718831 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.006050077 | -0.001040682 | -0.007090758 |
| y | -0.032857993 | -0.007533840 | -0.040391832 |
| z | 0.464784713 | 0.085635363 | 0.550420077 |
| μ [Debye] | 1.402934440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4114.32771387 | Eh |
| Dispersion correction | -0.04843535 | Eh |
| Final Single Point Energy | -4114.37614922 | Eh |
| CPCM Dielectric | -0.05291772 | Eh |
| Nuclear Repulsion | 1818.74054465 | Eh |
Report data
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