GENERAL INFO
| Title: | Co_2TFA_2H2O_1ACN_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451383 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H7CoF6NO6 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.243232 |
| O2 | C3 | 1.251379 |
| C3 | O5 | 1.261290 |
| C3 | C8 | 1.560028 |
| O4 | Co18 | 2.010926 |
| O4 | C6 | 1.272720 |
| O5 | Co18 | 2.136552 |
| C6 | C7 | 1.558680 |
| C7 | F9 | 1.359094 |
| C7 | F11 | 1.358003 |
| C7 | F10 | 1.349061 |
| C8 | F12 | 1.359106 |
| C8 | F13 | 1.350671 |
| C8 | F14 | 1.360377 |
| O15 | H16 | 0.970278 |
| O15 | Co18 | 2.035560 |
| O15 | H17 | 1.005856 |
| Co18 | N23 | 1.992835 |
| Co18 | O19 | 2.018089 |
| O19 | H21 | 1.018249 |
| O19 | H20 | 0.971043 |
| C22 | N23 | 1.155676 |
| C22 | C24 | 1.447478 |
| C24 | H27 | 1.093646 |
| C24 | H26 | 1.093413 |
| C24 | H25 | 1.093381 |
Solvation input
| CPCM Dielectric | -0.03752158903146Eh |
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 | -2720.94218959222962 | Eh |
| Nuclear Repulsion | 2186.43884635260929 | Eh |
| Electronic Energy | -4907.34351617250468 | Eh |
| One Electron Energy | -8122.51651487717936 | Eh |
| Two Electron Energy | 3215.17299870467468 | Eh |
| Potential Energy | -5434.66306071530289 | Eh |
| Kinetic Energy | 2713.72087112307327 | Eh |
| Virial Ratio | 2.00266103951442 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.679405790 | -2.194040892 | 0.485364898 |
| y | -3.845300532 | 2.302508433 | -1.542792098 |
| z | -11.922804402 | 9.050911068 | -2.871893334 |
| μ [Debye] | 8.377743791 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2720.94218959 | Eh |
| Dispersion correction | -0.04246455 | Eh |
| Final Single Point Energy | -2720.98465414 | Eh |
| CPCM Dielectric | -0.03752159 | Eh |
| Nuclear Repulsion | 2186.43884635 | Eh |
| <S^2> | 3.756 | (expected value: 3.75) |
Report data
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