GENERAL INFO
| Title: | Cu_2TFA_2ACN_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451427 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H6CuF6N2O4 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Cu15 | 1.986212 |
| O1 | C6 | 1.283048 |
| O2 | Cu15 | 1.986463 |
| O2 | C3 | 1.283057 |
| C3 | C8 | 1.560669 |
| C3 | O5 | 1.231071 |
| O4 | C6 | 1.231076 |
| C6 | C7 | 1.560659 |
| C7 | F11 | 1.349295 |
| C7 | F9 | 1.359301 |
| C7 | F10 | 1.358721 |
| C8 | F12 | 1.359240 |
| C8 | F14 | 1.349390 |
| C8 | F13 | 1.358676 |
| Cu15 | N27 | 1.947816 |
| Cu15 | N21 | 1.947527 |
| C16 | H19 | 1.093464 |
| C16 | H18 | 1.093339 |
| C16 | C20 | 1.446943 |
| C16 | H17 | 1.093441 |
| C20 | N21 | 1.153494 |
| C22 | H25 | 1.093485 |
| C22 | H23 | 1.093320 |
| C22 | H24 | 1.093428 |
| C22 | C26 | 1.446935 |
| C26 | N27 | 1.153489 |
Solvation input
| CPCM Dielectric | -0.04652577304432Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Cu | 1.6800 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2958.47992794270021 | Eh |
| Nuclear Repulsion | 2271.28163624293984 | Eh |
| Electronic Energy | -5229.71502832438182 | Eh |
| One Electron Energy | -8629.84505371206615 | Eh |
| Two Electron Energy | 3400.13002538768433 | Eh |
| Potential Energy | -5909.30909430974680 | Eh |
| Kinetic Energy | 2950.82916636704613 | Eh |
| Virial Ratio | 2.00259274974738 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.032979280 | -0.025618758 | 0.007360522 |
| y | 0.040300893 | -0.029535134 | 0.010765759 |
| z | -0.002984440 | 0.003258727 | 0.000274287 |
| μ [Debye] | 0.033156007 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2958.47992794 | Eh |
| Dispersion correction | -0.04462004 | Eh |
| Final Single Point Energy | -2958.52454798 | Eh |
| CPCM Dielectric | -0.04652577 | Eh |
| Nuclear Repulsion | 2271.28163624 | Eh |
| <S^2> | 0.753 | (expected value: 0.75) |
Report data
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