GENERAL INFO
| Title: | Co_2TFA_1H2O_2ACN_Iso3_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451371 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8CoF6N2O5 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.245417 |
| O2 | C3 | 1.245309 |
| C3 | O5 | 1.267555 |
| C3 | C8 | 1.560398 |
| O4 | Co18 | 2.063926 |
| O4 | C6 | 1.267519 |
| O5 | Co18 | 2.062922 |
| C6 | C7 | 1.560143 |
| C7 | F10 | 1.350233 |
| C7 | F11 | 1.360971 |
| C7 | F9 | 1.358394 |
| C8 | F12 | 1.358774 |
| C8 | F13 | 1.350304 |
| C8 | F14 | 1.360489 |
| O15 | Co18 | 2.023735 |
| O15 | H16 | 1.003873 |
| O15 | H17 | 1.004234 |
| Co18 | N20 | 2.026289 |
| Co18 | N26 | 2.026682 |
| C19 | N20 | 1.155695 |
| C19 | C21 | 1.447668 |
| C21 | H23 | 1.093454 |
| C21 | H22 | 1.093330 |
| C21 | H24 | 1.093577 |
| C25 | N26 | 1.155692 |
| C25 | C27 | 1.447632 |
| C27 | H30 | 1.093455 |
| C27 | H29 | 1.093550 |
| C27 | H28 | 1.093345 |
Solvation input
| CPCM Dielectric | -0.04973674341673Eh |
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 | -2777.23746201580980 | Eh |
| Nuclear Repulsion | 2456.96642185335577 | Eh |
| Electronic Energy | -5234.15415229152313 | Eh |
| One Electron Energy | -8738.37209774399889 | Eh |
| Two Electron Energy | 3504.21794545247576 | Eh |
| Potential Energy | -5546.91423813796791 | Eh |
| Kinetic Energy | 2769.67677612215766 | Eh |
| Virial Ratio | 2.00272980802628 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.535840857 | 8.700765248 | 0.164924391 |
| y | 29.713204088 | -22.104127738 | 7.609076350 |
| z | 9.215928401 | -6.203354268 | 3.012574133 |
| μ [Debye] | 20.805644637 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2777.23746202 | Eh |
| Dispersion correction | -0.04929102 | Eh |
| Final Single Point Energy | -2777.28675304 | Eh |
| CPCM Dielectric | -0.04973674 | Eh |
| Nuclear Repulsion | 2456.96642185 | Eh |
| <S^2> | 3.757 | (expected value: 3.75) |
Report data
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