GENERAL INFO
| Title: | Co_2TFA_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451408 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4CoF6O4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Co15 | 2.049034 |
| O1 | C6 | 1.268121 |
| O2 | Co15 | 2.049324 |
| O2 | C3 | 1.267982 |
| C3 | C8 | 1.544325 |
| C3 | O5 | 1.265947 |
| O4 | Co15 | 2.055203 |
| O4 | C6 | 1.265801 |
| O5 | Co15 | 2.054746 |
| C6 | C7 | 1.544246 |
| C7 | F11 | 1.343664 |
| C7 | F9 | 1.351136 |
| C7 | F10 | 1.352370 |
| C8 | F12 | 1.353555 |
| C8 | F14 | 1.344026 |
| C8 | F13 | 1.349617 |
Solvation input
| CPCM Dielectric | -0.01121696049926Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Co | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2435.88324076320941 | Eh |
| Nuclear Repulsion | 1406.13157001709487 | Eh |
| Electronic Energy | -3842.00359381980525 | Eh |
| One Electron Energy | -6171.61770222596897 | Eh |
| Two Electron Energy | 2329.61410840616372 | Eh |
| Potential Energy | -4865.81781090098957 | Eh |
| Kinetic Energy | 2429.93457013778016 | Eh |
| Virial Ratio | 2.00244807851970 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.023200642 | 0.005821357 | 0.029021999 |
| y | -0.007359833 | 0.002311679 | -0.005048154 |
| z | -0.011511490 | 0.000337345 | -0.011174145 |
| μ [Debye] | 0.080081636 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2435.88324076 | Eh |
| Dispersion correction | -0.01553498 | Eh |
| Final Single Point Energy | -2435.89896073 | Eh |
| CPCM Dielectric | -0.01121696 | Eh |
| Nuclear Repulsion | 1406.13157002 | Eh |
| Zero point vibrational energy | 0.05354171 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| Total enthalpy | -2435.83008272 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.0215429 | Eh |
| Rotational entropy | 0.01569477 | Eh |
| Translational entropy | 0.02035432 | Eh |
| Final entropy | 0.0589009 | Eh |
| Final Gibbs free energy | -2435.88898363 | Eh |
Report data
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