GENERAL INFO
| Title: | Cu_2TFA_2H2O_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451435 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H4CuF6O6 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Cu21 | 1.955943 |
| O1 | C6 | 1.275766 |
| O2 | Cu21 | 1.955895 |
| O2 | C3 | 1.275712 |
| C3 | C8 | 1.560372 |
| C3 | O5 | 1.240094 |
| O4 | C6 | 1.240046 |
| C6 | C7 | 1.560407 |
| C7 | F11 | 1.347442 |
| C7 | F9 | 1.356079 |
| C7 | F10 | 1.357612 |
| C8 | F14 | 1.347504 |
| C8 | F12 | 1.355483 |
| C8 | F13 | 1.358156 |
| O15 | Cu21 | 1.977441 |
| O15 | H16 | 0.972427 |
| O15 | H17 | 1.009816 |
| O18 | Cu21 | 1.977332 |
| O18 | H19 | 0.972409 |
| O18 | H20 | 1.009835 |
Solvation input
| CPCM Dielectric | -0.03624425882704Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2845.89041298319626 | Eh |
| Nuclear Repulsion | 1802.96117781948396 | Eh |
| Electronic Energy | -4648.81534206794277 | Eh |
| One Electron Energy | -7543.93613270852893 | Eh |
| Two Electron Energy | 2895.12079064058571 | Eh |
| Potential Energy | -5684.80966971278940 | Eh |
| Kinetic Energy | 2838.91925672959314 | Eh |
| Virial Ratio | 2.00245556693347 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.055001526 | 0.041031782 | -0.013969743 |
| y | -0.006039764 | 0.004177016 | -0.001862748 |
| z | 0.001212503 | 0.002164178 | 0.003376681 |
| μ [Debye] | 0.036836391 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2845.89041298 | Eh |
| Dispersion correction | -0.03290681 | Eh |
| Final Single Point Energy | -2845.92331979 | Eh |
| CPCM Dielectric | -0.03624426 | Eh |
| Nuclear Repulsion | 1802.96117782 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
Report data
This HTML file
