GENERAL INFO
| Title: | Co_2TFA_1H2O_3ACN_Iso1_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451376 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H11CoF6N3O5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.242681 |
| O2 | C3 | 1.242582 |
| C3 | C8 | 1.561959 |
| C3 | O5 | 1.270355 |
| O4 | Co18 | 2.082228 |
| O4 | C6 | 1.270222 |
| O5 | Co18 | 2.081443 |
| C6 | C7 | 1.562011 |
| C7 | F10 | 1.351381 |
| C7 | F11 | 1.359484 |
| C7 | F9 | 1.361995 |
| C8 | F14 | 1.360091 |
| C8 | F13 | 1.351289 |
| C8 | F12 | 1.361437 |
| O15 | Co18 | 2.142066 |
| O15 | H17 | 0.992460 |
| O15 | H16 | 0.992464 |
| Co18 | N26 | 2.083303 |
| Co18 | N32 | 2.075978 |
| Co18 | N20 | 2.080029 |
| C19 | N20 | 1.155596 |
| C19 | C21 | 1.449317 |
| C21 | H22 | 1.093288 |
| C21 | H24 | 1.093341 |
| C21 | H23 | 1.093369 |
| C25 | N26 | 1.155750 |
| C25 | C27 | 1.450323 |
| C27 | H29 | 1.093315 |
| C27 | H28 | 1.093362 |
| C27 | H30 | 1.093262 |
| C31 | C33 | 1.449766 |
| C31 | N32 | 1.155710 |
| C33 | H34 | 1.093295 |
| C33 | H35 | 1.093403 |
| C33 | H36 | 1.093275 |
Solvation input
| CPCM Dielectric | -0.05136592552571Eh |
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 | -2910.95925778132550 | Eh |
| Nuclear Repulsion | 2953.67659438501960 | Eh |
| Electronic Energy | -5864.58448624081939 | Eh |
| One Electron Energy | -9911.33592994856554 | Eh |
| Two Electron Energy | 4046.75144370774569 | Eh |
| Potential Energy | -5813.79837612186020 | Eh |
| Kinetic Energy | 2902.83911834053515 | Eh |
| Virial Ratio | 2.00279730949934 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.005455602 | -4.954119193 | 4.051336409 |
| y | 5.052122580 | -3.312628246 | 1.739494334 |
| z | 4.305810891 | -3.185626975 | 1.120183916 |
| μ [Debye] | 11.562800649 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2910.95925778 | Eh |
| Dispersion correction | -0.04664115 | Eh |
| Final Single Point Energy | -2911.00589892 | Eh |
| CPCM Dielectric | -0.05136593 | Eh |
| Nuclear Repulsion | 2953.67659439 | Eh |
| Zero point vibrational energy | 0.21594058 | Eh |
| <S^2> | 3.757 | (expected value: 3.75) |
| Total enthalpy | -2910.75578455 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.05963059 | Eh |
| Rotational entropy | 0.01707213 | Eh |
| Translational entropy | 0.02092424 | Eh |
| Final entropy | 0.09893588 | Eh |
| Final Gibbs free energy | -2910.85472043 | Eh |
Report data
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