GENERAL INFO
| Title: | Co_2TFA_1ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451364 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H3CoF6NO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.269220 |
| O1 | Co15 | 2.055711 |
| O2 | C3 | 1.259043 |
| O2 | Co15 | 2.147064 |
| C3 | C8 | 1.545648 |
| C3 | O5 | 1.269513 |
| O4 | C6 | 1.259362 |
| O4 | Co15 | 2.145887 |
| O5 | Co15 | 2.054982 |
| C6 | C7 | 1.545717 |
| C7 | F11 | 1.348452 |
| C7 | F9 | 1.348352 |
| C7 | F10 | 1.357946 |
| C8 | F13 | 1.347803 |
| C8 | F14 | 1.348827 |
| C8 | F12 | 1.358100 |
| Co15 | N21 | 1.972855 |
| C16 | H18 | 1.093746 |
| C16 | H19 | 1.093601 |
| C16 | C20 | 1.446063 |
| C16 | H17 | 1.093414 |
| C20 | N21 | 1.155537 |
Solvation input
| CPCM Dielectric | -0.02370424408045Eh |
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 | -2568.75588319832423 | Eh |
| Nuclear Repulsion | 1821.66919369234142 | Eh |
| Electronic Energy | -4390.40137264658551 | Eh |
| One Electron Energy | -7182.64672192184662 | Eh |
| Two Electron Energy | 2792.24534927526065 | Eh |
| Potential Energy | -5131.03896906278896 | Eh |
| Kinetic Energy | 2562.28308586446428 | Eh |
| Virial Ratio | 2.00252618353123 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.344167152 | 13.551361547 | -3.792805605 |
| y | 3.016191102 | -2.522137356 | 0.494053746 |
| z | 6.019690572 | -4.947878330 | 1.071812242 |
| μ [Debye] | 10.096489095 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2568.7558832 | Eh |
| Dispersion correction | -0.02344939 | Eh |
| Final Single Point Energy | -2568.78211255 | Eh |
| CPCM Dielectric | -0.02370424 | Eh |
| Nuclear Repulsion | 1821.66919369 | Eh |
| Zero point vibrational energy | 0.09929646 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
| Total enthalpy | -2568.66124841 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.03432836 | Eh |
| Rotational entropy | 0.01635967 | Eh |
| Translational entropy | 0.02054494 | Eh |
| Final entropy | 0.07254188 | Eh |
| Final Gibbs free energy | -2568.73379029 | Eh |
Report data
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