GENERAL INFO
| Title: | Ni_2TFA_3H2O_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451489 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H6F6NiO7 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.246863 |
| O2 | C3 | 1.243843 |
| C3 | O5 | 1.270915 |
| C3 | C8 | 1.559640 |
| O4 | C6 | 1.267091 |
| O4 | Ni24 | 2.008223 |
| O5 | Ni24 | 2.006207 |
| C6 | C7 | 1.560054 |
| C7 | F11 | 1.350033 |
| C7 | F9 | 1.358928 |
| C7 | F10 | 1.358428 |
| C8 | F12 | 1.359524 |
| C8 | F14 | 1.357950 |
| C8 | F13 | 1.349385 |
| O15 | H17 | 1.008217 |
| O15 | H16 | 0.970935 |
| O15 | Ni24 | 2.036319 |
| O18 | H20 | 0.973425 |
| O18 | H19 | 0.973157 |
| O18 | Ni24 | 2.046060 |
| O21 | H22 | 0.970923 |
| O21 | H23 | 1.005286 |
| O21 | Ni24 | 2.028171 |
Solvation input
| CPCM Dielectric | -0.04258374357309Eh |
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 |
| Ni | 1.9560 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2790.18546435732742 | Eh |
| Nuclear Repulsion | 2004.68194203790154 | Eh |
| Electronic Energy | -4794.82483031452284 | Eh |
| One Electron Energy | -7864.17742835803256 | Eh |
| Two Electron Energy | 3069.35259804350926 | Eh |
| Potential Energy | -5573.26141328329868 | Eh |
| Kinetic Energy | 2783.07594892597081 | Eh |
| Virial Ratio | 2.00255455314976 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.899845815 | 1.390969586 | -0.508876229 |
| y | 3.511764582 | -2.103771570 | 1.407993013 |
| z | 4.396089495 | -3.444138398 | 0.951951096 |
| μ [Debye] | 4.509532360 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2790.18546436 | Eh |
| Dispersion correction | -0.03890342 | Eh |
| Final Single Point Energy | -2790.22436778 | Eh |
| CPCM Dielectric | -0.04258374 | Eh |
| Nuclear Repulsion | 2004.68194204 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
Report data
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