GENERAL INFO
| Title: | Co_2TFA_1H2O_3ACN_Iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451378 |
| 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 | 1.246450 |
| O2 | C3 | 1.246556 |
| C3 | O5 | 1.264966 |
| C3 | C8 | 1.561906 |
| O4 | C6 | 1.265083 |
| O4 | Co18 | 2.106862 |
| O5 | Co18 | 2.107478 |
| C6 | C7 | 1.561981 |
| C7 | F9 | 1.360294 |
| C7 | F11 | 1.361497 |
| C7 | F10 | 1.351798 |
| C8 | F12 | 1.359181 |
| C8 | F14 | 1.362593 |
| C8 | F13 | 1.351830 |
| O15 | H17 | 0.998586 |
| O15 | H16 | 0.998757 |
| O15 | Co18 | 2.106666 |
| Co18 | N20 | 2.083539 |
| Co18 | N32 | 2.078101 |
| Co18 | N26 | 2.077940 |
| C19 | C21 | 1.449496 |
| C19 | N20 | 1.155542 |
| C21 | H24 | 1.093428 |
| C21 | H23 | 1.093276 |
| C21 | H22 | 1.093223 |
| C25 | N26 | 1.155684 |
| C25 | C27 | 1.449475 |
| C27 | H29 | 1.093325 |
| C27 | H30 | 1.093220 |
| C27 | H28 | 1.093456 |
| C31 | N32 | 1.155690 |
| C31 | C33 | 1.449497 |
| C33 | H34 | 1.093240 |
| C33 | H36 | 1.093274 |
| C33 | H35 | 1.093469 |
Solvation input
| CPCM Dielectric | -0.06009647816346Eh |
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 | -2910.96036349593305 | Eh |
| Nuclear Repulsion | 2955.57579695954882 | Eh |
| Electronic Energy | -5866.47606397731852 | Eh |
| One Electron Energy | -9915.81066667139748 | Eh |
| Two Electron Energy | 4049.33460269407897 | Eh |
| Potential Energy | -5813.79936640824872 | Eh |
| Kinetic Energy | 2902.83900291231566 | Eh |
| Virial Ratio | 2.00279773028248 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.776755468 | 8.193850073 | 0.417094605 |
| y | 34.567829957 | -26.046741454 | 8.521088503 |
| z | 7.001435543 | -5.630403764 | 1.371031778 |
| μ [Debye] | 21.963053535 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2910.9603635 | Eh |
| Dispersion correction | -0.04608416 | Eh |
| Final Single Point Energy | -2911.00644488 | Eh |
| CPCM Dielectric | -0.06009648 | Eh |
| Nuclear Repulsion | 2955.57579696 | Eh |
| Zero point vibrational energy | 0.21604542 | Eh |
| <S^2> | 3.757 | (expected value: 3.75) |
| Total enthalpy | -2910.75630979 | Eh |
| Electronic entropy | 0.00130891 | Eh |
| Vibrational entropy | 0.05949539 | Eh |
| Rotational entropy | 0.01706983 | Eh |
| Translational entropy | 0.02092424 | Eh |
| Final entropy | 0.09879837 | Eh |
| Final Gibbs free energy | -2910.85510816 | Eh |
Report data
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