GENERAL INFO
| Title: | Co_2TFA_2ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451382 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H6CoF6N2O4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Co15 | 2.159366 |
| O1 | C6 | 1.261868 |
| O2 | Co15 | 2.160366 |
| O2 | C3 | 1.261789 |
| C3 | C8 | 1.548231 |
| C3 | O5 | 1.259821 |
| O4 | Co15 | 2.164143 |
| O4 | C6 | 1.259748 |
| O5 | Co15 | 2.163339 |
| C6 | C7 | 1.548239 |
| C7 | F11 | 1.348688 |
| C7 | F9 | 1.357949 |
| C7 | F10 | 1.356436 |
| C8 | F12 | 1.357854 |
| C8 | F14 | 1.348688 |
| C8 | F13 | 1.356538 |
| Co15 | N27 | 2.043610 |
| Co15 | N21 | 2.043730 |
| C16 | H19 | 1.093565 |
| C16 | H18 | 1.093414 |
| C16 | C20 | 1.448016 |
| C16 | H17 | 1.093222 |
| C20 | N21 | 1.155400 |
| C22 | C26 | 1.448002 |
| C22 | H24 | 1.093225 |
| C22 | H23 | 1.093426 |
| C22 | H25 | 1.093564 |
| C26 | N27 | 1.155392 |
Solvation input
| CPCM Dielectric | -0.03603870707473Eh |
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 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2701.61417182886589 | Eh |
| Nuclear Repulsion | 2285.06821926256589 | Eh |
| Electronic Energy | -4986.64635238435767 | Eh |
| One Electron Energy | -8289.66409904227294 | Eh |
| Two Electron Energy | 3303.01774665791572 | Eh |
| Potential Energy | -5396.18152462545913 | Eh |
| Kinetic Energy | 2694.56735279659370 | Eh |
| Virial Ratio | 2.00261519498667 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.136507266 | -0.107056955 | 0.029450311 |
| y | 0.081372997 | -0.063188818 | 0.018184179 |
| z | 0.011431544 | -0.008528054 | 0.002903490 |
| μ [Debye] | 0.088285519 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2701.61417183 | Eh |
| Dispersion correction | -0.03301541 | Eh |
| Final Single Point Energy | -2701.64947399 | Eh |
| CPCM Dielectric | -0.03603871 | Eh |
| Nuclear Repulsion | 2285.06821926 | Eh |
| Zero point vibrational energy | 0.14519966 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Total enthalpy | -2701.47841768 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.04387396 | Eh |
| Rotational entropy | 0.01664268 | Eh |
| Translational entropy | 0.02071291 | Eh |
| Final entropy | 0.08253847 | Eh |
| Final Gibbs free energy | -2701.56095615 | Eh |
Report data
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