GENERAL INFO
| Title: | Co_2TFA_1H2O_1ACN_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451365 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H5CoF6NO5 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.237084 |
| O2 | C3 | 1.237034 |
| C3 | C8 | 1.558525 |
| C3 | O5 | 1.282441 |
| O4 | C6 | 1.282380 |
| O4 | Co18 | 1.949590 |
| O5 | Co18 | 1.949078 |
| C6 | C7 | 1.558520 |
| C7 | F10 | 1.347551 |
| C7 | F9 | 1.357275 |
| C7 | F11 | 1.357156 |
| C8 | F12 | 1.357126 |
| C8 | F14 | 1.357281 |
| C8 | F13 | 1.347540 |
| O15 | Co18 | 2.003071 |
| O15 | H17 | 0.999782 |
| O15 | H16 | 0.999829 |
| Co18 | N20 | 1.938125 |
| C19 | N20 | 1.156022 |
| C19 | C21 | 1.444947 |
| C21 | H23 | 1.093703 |
| C21 | H22 | 1.093644 |
| C21 | H24 | 1.093728 |
Solvation input
| CPCM Dielectric | -0.03198624695410Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| H | 1.3200 |
| Co | 2.4000 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2644.49197369124795 | Eh |
| Nuclear Repulsion | 1983.50866061011038 | Eh |
| Electronic Energy | -4627.96864669610113 | Eh |
| One Electron Energy | -7611.15908146606853 | Eh |
| Two Electron Energy | 2983.19043476996694 | Eh |
| Potential Energy | -5282.09523243567492 | Eh |
| Kinetic Energy | 2637.60325874442697 | Eh |
| Virial Ratio | 2.00261173280097 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.689805632 | 3.105757416 | 1.415951784 |
| y | 19.591353919 | -14.174832909 | 5.416521010 |
| z | 3.686917597 | -2.553167814 | 1.133749782 |
| μ [Debye] | 14.519209372 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2644.49197369 | Eh |
| Dispersion correction | -0.03728559 | Eh |
| Final Single Point Energy | -2644.52925928 | Eh |
| CPCM Dielectric | -0.03198625 | Eh |
| Nuclear Repulsion | 1983.50866061 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
Report data
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