GENERAL INFO
| Title: | Co_2TFA_3H2O_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451402 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H6CoF6O7 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.249304 |
| O2 | C3 | 1.243003 |
| C3 | C8 | 1.558691 |
| C3 | O5 | 1.273339 |
| O4 | C6 | 1.263880 |
| O4 | Co24 | 2.118486 |
| O5 | Co24 | 2.006579 |
| C6 | C7 | 1.559730 |
| C7 | F11 | 1.360211 |
| C7 | F10 | 1.358842 |
| C7 | F9 | 1.350181 |
| C8 | F12 | 1.358911 |
| C8 | F14 | 1.358492 |
| C8 | F13 | 1.349049 |
| O15 | Co24 | 2.016225 |
| O15 | H16 | 0.971047 |
| O15 | H17 | 1.015630 |
| O18 | H19 | 0.971932 |
| O18 | Co24 | 2.054398 |
| O18 | H20 | 0.972146 |
| O21 | H22 | 0.970386 |
| O21 | H23 | 1.004422 |
| O21 | Co24 | 2.033398 |
Solvation input
| CPCM Dielectric | -0.03850095904885Eh |
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 | -2665.37864564521260 | Eh |
| Nuclear Repulsion | 1981.01758095485434 | Eh |
| Electronic Energy | -4646.35772564101899 | Eh |
| One Electron Energy | -7638.01540083153668 | Eh |
| Two Electron Energy | 2991.65767519051815 | Eh |
| Potential Energy | -5323.97702010573812 | Eh |
| Kinetic Energy | 2658.59837446052552 | Eh |
| Virial Ratio | 2.00255031796070 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.645594433 | -0.176178448 | -0.821772882 |
| y | -1.314119970 | 1.779261148 | 0.465141177 |
| z | 1.042728174 | 0.033477297 | 1.076205471 |
| μ [Debye] | 3.639198992 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2665.37864565 | Eh |
| Dispersion correction | -0.02742599 | Eh |
| Final Single Point Energy | -2665.41205185 | Eh |
| CPCM Dielectric | -0.03850096 | Eh |
| Nuclear Repulsion | 1981.01758095 | Eh |
| Zero point vibrational energy | 0.1268403 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| Total enthalpy | -2665.26127335 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.03792346 | Eh |
| Rotational entropy | 0.01629336 | Eh |
| Translational entropy | 0.02060028 | Eh |
| Final entropy | 0.07612601 | Eh |
| Final Gibbs free energy | -2665.33739936 | Eh |
Report data
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