GENERAL INFO
| Title: | Cu_2TFA_1H2O_2ACN_Iso4_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451419 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8CuF6N2O5 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.240761 |
| O2 | C3 | 1.240903 |
| C3 | O5 | 1.273041 |
| C3 | C8 | 1.562064 |
| O4 | C6 | 1.273199 |
| O4 | Cu18 | 2.001734 |
| O5 | Cu18 | 2.001161 |
| C6 | C7 | 1.562156 |
| C7 | F11 | 1.358886 |
| C7 | F10 | 1.348825 |
| C7 | F9 | 1.357466 |
| C8 | F12 | 1.358261 |
| C8 | F14 | 1.358129 |
| C8 | F13 | 1.348719 |
| O15 | H17 | 1.000595 |
| O15 | H16 | 1.001408 |
| O15 | Cu18 | 1.989687 |
| Cu18 | N20 | 1.983628 |
| Cu18 | N26 | 2.198437 |
| C19 | C21 | 1.448354 |
| C19 | N20 | 1.153836 |
| C21 | H24 | 1.093278 |
| C21 | H22 | 1.093328 |
| C21 | H23 | 1.093341 |
| C25 | N26 | 1.156449 |
| C25 | C27 | 1.451089 |
| C27 | H28 | 1.093244 |
| C27 | H30 | 1.093204 |
| C27 | H29 | 1.093191 |
Solvation input
| CPCM Dielectric | -0.04214260015602Eh |
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 |
| Cu | 1.6800 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3034.93387072109044 | Eh |
| Nuclear Repulsion | 2479.02896576744934 | Eh |
| Electronic Energy | -5513.92069796047417 | Eh |
| One Electron Energy | -9150.46130586937943 | Eh |
| Two Electron Energy | 3636.54060790890526 | Eh |
| Potential Energy | -6061.92308718680579 | Eh |
| Kinetic Energy | 3026.98921646571580 | Eh |
| Virial Ratio | 2.00262460606472 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.799709250 | -2.641312228 | 3.158397022 |
| y | 15.820386325 | -12.079926514 | 3.740459812 |
| z | 7.961933275 | -5.502213727 | 2.459719548 |
| μ [Debye] | 13.925882762 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3034.93387072 | Eh |
| Dispersion correction | -0.04894699 | Eh |
| Final Single Point Energy | -3034.98281771 | Eh |
| CPCM Dielectric | -0.0421426 | Eh |
| Nuclear Repulsion | 2479.02896577 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
Report data
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