GENERAL INFO
| Title: | Ni_2TFA_3H2O_1ACN_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451487 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C6H9F6NNiO7 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.246375 |
| O2 | C3 | 1.246184 |
| C3 | C8 | 1.560995 |
| C3 | O5 | 1.266249 |
| O4 | Ni18 | 2.055278 |
| O4 | C6 | 1.266351 |
| O5 | Ni18 | 2.053406 |
| C6 | C7 | 1.560954 |
| C7 | F11 | 1.359904 |
| C7 | F9 | 1.359841 |
| C7 | F10 | 1.350618 |
| C8 | F12 | 1.359748 |
| C8 | F14 | 1.360062 |
| C8 | F13 | 1.350583 |
| O15 | Ni18 | 2.088827 |
| O15 | H17 | 1.005172 |
| O15 | H16 | 0.970731 |
| Ni18 | O19 | 2.105802 |
| Ni18 | O22 | 2.090164 |
| Ni18 | N26 | 1.999047 |
| O19 | H21 | 0.972125 |
| O19 | H20 | 0.972055 |
| O22 | H24 | 1.005267 |
| O22 | H23 | 0.971448 |
| C25 | C27 | 1.449320 |
| C25 | N26 | 1.155057 |
| C27 | H28 | 1.093285 |
| C27 | H29 | 1.093324 |
| C27 | H30 | 1.093351 |
Solvation input
| CPCM Dielectric | -0.04412419627310Eh |
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 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2922.94245148402479 | Eh |
| Nuclear Repulsion | 2492.91068378897035 | Eh |
| Electronic Energy | -5415.80901284102401 | Eh |
| One Electron Energy | -9020.35268858126437 | Eh |
| Two Electron Energy | 3604.54367574024081 | Eh |
| Potential Energy | -5838.12829628013606 | Eh |
| Kinetic Energy | 2915.18584479611127 | Eh |
| Virial Ratio | 2.00266075890213 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.354691608 | -1.778062300 | -0.423370693 |
| y | -3.687315965 | 3.008636247 | -0.678679718 |
| z | -7.470634580 | 5.991560107 | -1.479074473 |
| μ [Debye] | 4.274084694 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2922.94245148 | Eh |
| Dispersion correction | -0.05009057 | Eh |
| Final Single Point Energy | -2922.99254205 | Eh |
| CPCM Dielectric | -0.0441242 | Eh |
| Nuclear Repulsion | 2492.91068379 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
Report data
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