GENERAL INFO
| Title: | Co_2TFA_2H2O_Iso3_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451392 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H4CoF6O6 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.239985 |
| O2 | C3 | 1.239164 |
| C3 | O5 | 1.280617 |
| C3 | C8 | 1.557749 |
| O4 | C6 | 1.279644 |
| O4 | Co21 | 1.955569 |
| O5 | Co21 | 1.949267 |
| C6 | C7 | 1.557622 |
| C7 | F11 | 1.357142 |
| C7 | F9 | 1.347282 |
| C7 | F10 | 1.356592 |
| C8 | F14 | 1.356262 |
| C8 | F12 | 1.357334 |
| C8 | F13 | 1.347190 |
| O15 | H16 | 0.971631 |
| O15 | H17 | 1.008908 |
| O15 | Co21 | 1.995374 |
| O18 | H20 | 1.007235 |
| O18 | H19 | 0.971868 |
| O18 | Co21 | 2.004120 |
Solvation input
| CPCM Dielectric | -0.02983853690105Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2588.89495795912444 | Eh |
| Nuclear Repulsion | 1767.81984449955394 | Eh |
| Electronic Energy | -4356.68496392177713 | Eh |
| One Electron Energy | -7106.38338389629098 | Eh |
| Two Electron Energy | 2749.69841997451385 | Eh |
| Potential Energy | -5171.20632107988968 | Eh |
| Kinetic Energy | 2582.31136312076524 | Eh |
| Virial Ratio | 2.00254949690900 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.795094601 | -3.123521382 | 1.671573218 |
| y | -4.587570423 | 3.230555389 | -1.357015035 |
| z | -7.825793956 | 5.922440855 | -1.903353101 |
| μ [Debye] | 7.304474663 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2588.89495796 | Eh |
| Dispersion correction | -0.02327892 | Eh |
| Final Single Point Energy | -2588.91823711 | Eh |
| CPCM Dielectric | -0.02983854 | Eh |
| Nuclear Repulsion | 1767.8198445 | Eh |
| Zero point vibrational energy | 0.10297345 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| Total enthalpy | -2588.79442882 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.0320396 | Eh |
| Rotational entropy | 0.01625277 | Eh |
| Translational entropy | 0.02052295 | Eh |
| Final entropy | 0.07012423 | Eh |
| Final Gibbs free energy | -2588.86455305 | Eh |
Report data
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