GENERAL INFO
| Title: | Co_2TFA_4ACN_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451403 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C12H12CoF6N4O4 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.233936 |
| O2 | C3 | 1.231489 |
| C3 | O5 | 1.277018 |
| C3 | C8 | 1.568318 |
| O4 | Co15 | 2.066776 |
| O4 | C6 | 1.272192 |
| O5 | Co15 | 2.061866 |
| C6 | C7 | 1.567756 |
| C7 | F9 | 1.364217 |
| C7 | F11 | 1.363290 |
| C7 | F10 | 1.354087 |
| C8 | F12 | 1.363297 |
| C8 | F13 | 1.353732 |
| C8 | F14 | 1.363166 |
| Co15 | N21 | 2.109615 |
| Co15 | N19 | 2.089460 |
| Co15 | N17 | 2.082153 |
| Co15 | N23 | 2.098030 |
| C16 | N17 | 1.155213 |
| C16 | C28 | 1.449946 |
| C18 | N19 | 1.155355 |
| C18 | C32 | 1.450067 |
| C20 | N21 | 1.155551 |
| C20 | C36 | 1.450360 |
| C22 | N23 | 1.155386 |
| C22 | C24 | 1.450225 |
| C24 | H26 | 1.093200 |
| C24 | H25 | 1.093295 |
| C24 | H27 | 1.093420 |
| C28 | H30 | 1.093227 |
| C28 | H31 | 1.093336 |
| C28 | H29 | 1.093404 |
| C32 | H33 | 1.093253 |
| C32 | H35 | 1.093438 |
| C32 | H34 | 1.093257 |
| C36 | H37 | 1.093282 |
| C36 | H39 | 1.093222 |
| C36 | H38 | 1.093290 |
Solvation input
| CPCM Dielectric | -0.06822236601469Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Co | 2.4000 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2966.27811107829075 | Eh |
| Nuclear Repulsion | 3192.94100502364108 | Eh |
| Electronic Energy | -6159.15089924397307 | Eh |
| One Electron Energy | -10464.72323577158750 | Eh |
| Two Electron Energy | 4305.57233652761442 | Eh |
| Potential Energy | -5923.96833496253566 | Eh |
| Kinetic Energy | 2957.69022388424492 | Eh |
| Virial Ratio | 2.00290357899035 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.058405315 | 0.651238672 | 0.709643987 |
| y | -0.363532954 | -0.245936219 | -0.609469173 |
| z | 0.097463468 | -1.420775993 | -1.323312525 |
| μ [Debye] | 4.119127217 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2966.27811108 | Eh |
| Dispersion correction | -0.06611284 | Eh |
| Final Single Point Energy | -2966.34422392 | Eh |
| CPCM Dielectric | -0.06822237 | Eh |
| Nuclear Repulsion | 3192.94100502 | Eh |
| <S^2> | 3.759 | (expected value: 3.75) |
Report data
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