GENERAL INFO
| Title: | Co_2TFA_4H2O_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451405 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H8CoF6O8 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.246829 |
| O2 | C3 | 1.246824 |
| C3 | O5 | 1.266297 |
| C3 | C8 | 1.560166 |
| O4 | Co18 | 2.070065 |
| O4 | C6 | 1.266297 |
| O5 | Co18 | 2.070197 |
| C6 | C7 | 1.560148 |
| C7 | F9 | 1.360079 |
| C7 | F11 | 1.359841 |
| C7 | F10 | 1.350671 |
| C8 | F14 | 1.360216 |
| C8 | F12 | 1.359732 |
| C8 | F13 | 1.350653 |
| O15 | Co18 | 2.098962 |
| O15 | H17 | 1.006000 |
| O15 | H16 | 0.970743 |
| Co18 | O25 | 2.098746 |
| Co18 | O19 | 2.148142 |
| Co18 | O22 | 2.148394 |
| O19 | H21 | 0.971397 |
| O19 | H20 | 0.971734 |
| O22 | H24 | 0.971402 |
| O22 | H23 | 0.971740 |
| O25 | H27 | 1.006022 |
| O25 | H26 | 0.970748 |
Solvation input
| CPCM Dielectric | -0.04520561089851Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2741.09481118236681 | Eh |
| Nuclear Repulsion | 2204.91270326068252 | Eh |
| Electronic Energy | -4945.96231166039070 | Eh |
| One Electron Energy | -8191.23411017266335 | Eh |
| Two Electron Energy | 3245.27179851227311 | Eh |
| Potential Energy | -5474.94315369387368 | Eh |
| Kinetic Energy | 2733.84834251150733 | Eh |
| Virial Ratio | 2.00265064764500 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.011593476 | 0.009181403 | -0.002412073 |
| y | 0.014254091 | -0.012140402 | 0.002113689 |
| z | 0.027191298 | -0.023279089 | 0.003912209 |
| μ [Debye] | 0.012858372 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2741.09481118 | Eh |
| Dispersion correction | -0.0432911 | Eh |
| Final Single Point Energy | -2741.13810229 | Eh |
| CPCM Dielectric | -0.04520561 | Eh |
| Nuclear Repulsion | 2204.91270326 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
Report data
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