GENERAL INFO
| Title: | Ni_2TFA_1H2O_2ACN_Iso1_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451455 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8F6N2NiO5 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.242870 |
| O2 | C3 | 1.242858 |
| C3 | O5 | 1.271154 |
| C3 | C8 | 1.561083 |
| O4 | C6 | 1.271129 |
| O4 | Ni18 | 2.032458 |
| O5 | Ni18 | 2.031482 |
| C6 | C7 | 1.561041 |
| C7 | F9 | 1.359948 |
| C7 | F11 | 1.359422 |
| C7 | F10 | 1.350180 |
| C8 | F14 | 1.358858 |
| C8 | F13 | 1.350153 |
| C8 | F12 | 1.360534 |
| O15 | H16 | 0.996687 |
| O15 | H17 | 0.996816 |
| O15 | Ni18 | 2.021887 |
| Ni18 | N20 | 1.989517 |
| Ni18 | N26 | 1.980715 |
| C19 | N20 | 1.154521 |
| C19 | C21 | 1.447812 |
| C21 | H23 | 1.093307 |
| C21 | H24 | 1.093596 |
| C21 | H22 | 1.093261 |
| C25 | N26 | 1.154585 |
| C25 | C27 | 1.448294 |
| C27 | H28 | 1.093276 |
| C27 | H30 | 1.093420 |
| C27 | H29 | 1.093357 |
Solvation input
| CPCM Dielectric | -0.04100508355056Eh |
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 | -2902.78324283669554 | Eh |
| Nuclear Repulsion | 2491.69362599890292 | Eh |
| Electronic Energy | -5394.43586939508532 | Eh |
| One Electron Energy | -8986.34215015264272 | Eh |
| Two Electron Energy | 3591.90628075755785 | Eh |
| Potential Energy | -5797.80801436641195 | Eh |
| Kinetic Energy | 2895.02477152971687 | Eh |
| Virial Ratio | 2.00267993261518 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.949395248 | 3.606872603 | 1.657477354 |
| y | 1.036459861 | -0.219075564 | 0.817384297 |
| z | 2.289888393 | -1.479513792 | 0.810374601 |
| μ [Debye] | 5.129179115 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2902.78324284 | Eh |
| Dispersion correction | -0.05067319 | Eh |
| Final Single Point Energy | -2902.83391603 | Eh |
| CPCM Dielectric | -0.04100508 | Eh |
| Nuclear Repulsion | 2491.693626 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
Report data
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