GENERAL INFO
| Title: | Co_2TFA_1H2O_2ACN_Iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451370 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8CoF6N2O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.237509 |
| O2 | C3 | 1.237426 |
| C3 | O5 | 1.278312 |
| C3 | C8 | 1.560863 |
| O4 | Co18 | 2.008187 |
| O4 | C6 | 1.278261 |
| O5 | Co18 | 2.008771 |
| C6 | C7 | 1.560841 |
| C7 | F11 | 1.358698 |
| C7 | F9 | 1.359951 |
| C7 | F10 | 1.349726 |
| C8 | F12 | 1.359734 |
| C8 | F13 | 1.349697 |
| C8 | F14 | 1.358999 |
| O15 | Co18 | 2.139336 |
| O15 | H17 | 0.987896 |
| O15 | H16 | 0.987655 |
| Co18 | N20 | 1.993738 |
| Co18 | N26 | 2.013955 |
| C19 | N20 | 1.155704 |
| C19 | C21 | 1.447699 |
| C21 | H22 | 1.093522 |
| C21 | H23 | 1.093458 |
| C21 | H24 | 1.093381 |
| C25 | N26 | 1.155618 |
| C25 | C27 | 1.447644 |
| C27 | H30 | 1.093478 |
| C27 | H28 | 1.093431 |
| C27 | H29 | 1.093473 |
Solvation input
| CPCM Dielectric | -0.03829481852991Eh |
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 | -2778.10484553092238 | Eh |
| Nuclear Repulsion | 2456.80340420633502 | Eh |
| Electronic Energy | -5236.92804819305366 | Eh |
| One Electron Energy | -8737.28317584659271 | Eh |
| Two Electron Energy | 3500.35512765353906 | Eh |
| Potential Energy | -5548.85498723028104 | Eh |
| Kinetic Energy | 2770.75014169935821 | Eh |
| Virial Ratio | 2.00265440889847 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.467332431 | -8.483712298 | 4.983620132 |
| y | -3.898725484 | 3.933651784 | 0.034926300 |
| z | -10.467776675 | 8.577114405 | -1.890662270 |
| μ [Debye] | 13.548592421 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2778.10484553 | Eh |
| Dispersion correction | -0.03691643 | Eh |
| Final Single Point Energy | -2778.1459602 | Eh |
| CPCM Dielectric | -0.03829482 | Eh |
| Nuclear Repulsion | 2456.80340421 | Eh |
| Zero point vibrational energy | 0.17034291 | Eh |
| <S^2> | 3.757 | (expected value: 3.75) |
| Total enthalpy | -2777.94686134 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.0481822 | Eh |
| Rotational entropy | 0.0168339 | Eh |
| Translational entropy | 0.02078077 | Eh |
| Final entropy | 0.08710578 | Eh |
| Final Gibbs free energy | -2778.03396712 | Eh |
Report data
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