GENERAL INFO
| Title: | Co_2TFA_1H2O_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451366 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H5CoF6NO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.237084 |
| O2 | C3 | 1.237034 |
| C3 | C8 | 1.558525 |
| C3 | O5 | 1.282441 |
| O4 | C6 | 1.282380 |
| O4 | Co18 | 1.949590 |
| O5 | Co18 | 1.949078 |
| C6 | C7 | 1.558520 |
| C7 | F10 | 1.347551 |
| C7 | F9 | 1.357275 |
| C7 | F11 | 1.357156 |
| C8 | F12 | 1.357126 |
| C8 | F14 | 1.357281 |
| C8 | F13 | 1.347540 |
| O15 | Co18 | 2.003071 |
| O15 | H17 | 0.999782 |
| O15 | H16 | 0.999829 |
| Co18 | N20 | 1.938125 |
| C19 | N20 | 1.156022 |
| C19 | C21 | 1.444947 |
| C21 | H23 | 1.093703 |
| C21 | H22 | 1.093644 |
| C21 | H24 | 1.093728 |
Solvation input
| CPCM Dielectric | -0.03061256948015Eh |
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 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2645.24978678600473 | Eh |
| Nuclear Repulsion | 2008.45607562366968 | Eh |
| Electronic Energy | -4653.67524984019383 | Eh |
| One Electron Energy | -7661.36352972024179 | Eh |
| Two Electron Energy | 3007.68827988004796 | Eh |
| Potential Energy | -5283.69383018016106 | Eh |
| Kinetic Energy | 2638.44404339415632 | Eh |
| Virial Ratio | 2.00257945337476 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.689806513 | 3.016053229 | 1.326246717 |
| y | 19.591353087 | -14.397557772 | 5.193795316 |
| z | 3.686915700 | -2.601624361 | 1.085291339 |
| μ [Debye] | 13.901636195 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2645.24978679 | Eh |
| Dispersion correction | -0.02749735 | Eh |
| Final Single Point Energy | -2645.29014409 | Eh |
| CPCM Dielectric | -0.03061257 | Eh |
| Nuclear Repulsion | 2008.45607562 | Eh |
| Zero point vibrational energy | 0.12466697 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Total enthalpy | -2645.14222613 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.03704371 | Eh |
| Rotational entropy | 0.01658732 | Eh |
| Translational entropy | 0.02062111 | Eh |
| Final entropy | 0.07556106 | Eh |
| Final Gibbs free energy | -2645.21778719 | Eh |
Report data
This HTML file
