GENERAL INFO
| Title: | Co_2TFA_2H2O_Iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451390 |
| 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 | 1.269742 |
| O1 | Co18 | 2.065660 |
| O2 | C3 | 1.254327 |
| C3 | C8 | 1.548771 |
| C3 | O5 | 1.267373 |
| O4 | C6 | 1.251999 |
| O5 | Co18 | 2.070447 |
| C6 | C7 | 1.548957 |
| C7 | F10 | 1.355469 |
| C7 | F11 | 1.348124 |
| C7 | F9 | 1.357907 |
| C8 | F12 | 1.356189 |
| C8 | F14 | 1.348367 |
| C8 | F13 | 1.357143 |
| O15 | H17 | 0.972216 |
| O15 | H16 | 0.972394 |
| O15 | Co18 | 2.055421 |
| Co18 | O19 | 2.055968 |
| O19 | H20 | 0.972449 |
| O19 | H21 | 0.972279 |
Solvation input
| CPCM Dielectric | -0.03544265875033Eh |
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 | -2588.89117827400605 | Eh |
| Nuclear Repulsion | 1820.35389482465598 | Eh |
| Electronic Energy | -4409.20963043991287 | Eh |
| One Electron Energy | -7212.45752977905795 | Eh |
| Two Electron Energy | 2803.24789933914553 | Eh |
| Potential Energy | -5171.17040566005744 | Eh |
| Kinetic Energy | 2582.27922738605139 | Eh |
| Virial Ratio | 2.00256050965280 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.538124798 | -3.438515298 | 2.099609500 |
| y | 2.446959867 | -1.521238763 | 0.925721104 |
| z | 3.387557721 | -2.105593640 | 1.281964081 |
| μ [Debye] | 6.680989976 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2588.89117827 | Eh |
| Dispersion correction | -0.02442891 | Eh |
| Final Single Point Energy | -2588.91560751 | Eh |
| CPCM Dielectric | -0.03544266 | Eh |
| Nuclear Repulsion | 1820.35389482 | Eh |
| Zero point vibrational energy | 0.10216515 | Eh |
| <S^2> | 3.753 | (expected value: 3.75) |
| Total enthalpy | -2588.7912155 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.03512108 | Eh |
| Rotational entropy | 0.01604328 | Eh |
| Translational entropy | 0.02052295 | Eh |
| Final entropy | 0.07299621 | Eh |
| Final Gibbs free energy | -2588.86421171 | Eh |
Report data
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