GENERAL INFO
| Title: | Co_2TFA_2H2O_Iso1_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451388 |
| 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 | 1.276083 |
| O1 | Co21 | 1.981038 |
| O2 | C3 | 1.250671 |
| C3 | O5 | 1.273280 |
| C3 | C8 | 1.547338 |
| O4 | C6 | 1.241571 |
| O5 | Co21 | 2.025650 |
| C6 | C7 | 1.558230 |
| C7 | F11 | 1.348437 |
| C7 | F10 | 1.358095 |
| C7 | F9 | 1.357742 |
| C8 | F13 | 1.354964 |
| C8 | F12 | 1.356541 |
| C8 | F14 | 1.347755 |
| O15 | Co21 | 2.032800 |
| O15 | H16 | 0.972473 |
| O15 | H17 | 0.972173 |
| O18 | H20 | 1.005489 |
| O18 | H19 | 0.970765 |
| O18 | Co21 | 2.015231 |
Solvation input
| CPCM Dielectric | -0.03255591623490Eh |
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 | -2588.88562974235083 | Eh |
| Nuclear Repulsion | 1809.51845582425267 | Eh |
| Electronic Energy | -4398.37152965036876 | Eh |
| One Electron Energy | -7190.34706239574189 | Eh |
| Two Electron Energy | 2791.97553274537267 | Eh |
| Potential Energy | -5171.27583954016336 | Eh |
| Kinetic Energy | 2582.39020979781253 | Eh |
| Virial Ratio | 2.00251527438413 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.122107184 | -5.217801383 | 2.904305801 |
| y | 1.695301194 | -1.340346994 | 0.354954200 |
| z | 3.854431206 | -4.518365094 | -0.663933888 |
| μ [Debye] | 7.626153485 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2588.88562974 | Eh |
| Dispersion correction | -0.02352094 | Eh |
| Final Single Point Energy | -2588.91802947 | Eh |
| CPCM Dielectric | -0.03255592 | Eh |
| Nuclear Repulsion | 1809.51845582 | Eh |
| Zero point vibrational energy | 0.10269438 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| Total enthalpy | -2588.79384669 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.03351582 | Eh |
| Rotational entropy | 0.016159 | Eh |
| Translational entropy | 0.02052295 | Eh |
| Final entropy | 0.07150668 | Eh |
| Final Gibbs free energy | -2588.86535338 | Eh |
Report data
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