GENERAL INFO
| Title: | Co_2TFA_2H2O_Iso5_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451396 |
| 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 | 1.241622 |
| O2 | C3 | 1.273240 |
| O2 | Co21 | 2.025740 |
| C3 | C8 | 1.547298 |
| C3 | O5 | 1.250646 |
| O4 | C6 | 1.276089 |
| O4 | Co21 | 1.980825 |
| C6 | C7 | 1.558155 |
| C7 | F10 | 1.348301 |
| C7 | F9 | 1.358470 |
| C7 | F11 | 1.357549 |
| C8 | F13 | 1.347696 |
| C8 | F14 | 1.355769 |
| C8 | F12 | 1.355903 |
| O15 | Co21 | 2.015124 |
| O15 | H16 | 0.970699 |
| O15 | H17 | 1.005495 |
| O18 | H20 | 0.972204 |
| O18 | H19 | 0.972346 |
| O18 | Co21 | 2.033145 |
Solvation input
| CPCM Dielectric | -0.03743739626494Eh |
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 | -2588.88563503127807 | Eh |
| Nuclear Repulsion | 1800.90106750184805 | Eh |
| Electronic Energy | -4389.74926513686114 | Eh |
| One Electron Energy | -7172.82648525284549 | Eh |
| Two Electron Energy | 2783.07722011598389 | Eh |
| Potential Energy | -5171.27776757494394 | Eh |
| Kinetic Energy | 2582.39213254366587 | Eh |
| Virial Ratio | 2.00251452999945 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.975133348 | 5.056384440 | 0.081251092 |
| y | -3.728223812 | 3.104631149 | -0.623592663 |
| z | -6.698403040 | 3.778614940 | -2.919788100 |
| μ [Debye] | 7.591696682 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2588.88563503 | Eh |
| Dispersion correction | -0.02351659 | Eh |
| Final Single Point Energy | -2588.91797463 | Eh |
| CPCM Dielectric | -0.0374374 | Eh |
| Nuclear Repulsion | 1800.9010675 | Eh |
| Zero point vibrational energy | 0.10247895 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| Total enthalpy | -2588.79387987 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.03355198 | Eh |
| Rotational entropy | 0.01615949 | Eh |
| Translational entropy | 0.02052295 | Eh |
| Final entropy | 0.07154333 | Eh |
| Final Gibbs free energy | -2588.8654232 | Eh |
Report data
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