GENERAL INFO
| Title: | Ni_2TFA_1H2O_2ACN_Iso2_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451457 |
| 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 | 1.242634 |
| O2 | C3 | 1.242653 |
| C3 | O5 | 1.271865 |
| C3 | C8 | 1.561117 |
| O4 | Ni18 | 2.033399 |
| O4 | C6 | 1.271879 |
| O5 | Ni18 | 2.033389 |
| C6 | C7 | 1.561026 |
| C7 | F11 | 1.358282 |
| C7 | F9 | 1.360733 |
| C7 | F10 | 1.350213 |
| C8 | F12 | 1.360586 |
| C8 | F13 | 1.350191 |
| C8 | F14 | 1.358469 |
| O15 | Ni18 | 2.009930 |
| O15 | H17 | 0.996594 |
| O15 | H16 | 0.996621 |
| Ni18 | N20 | 1.964360 |
| Ni18 | N26 | 1.988565 |
| C19 | N20 | 1.154139 |
| C19 | C21 | 1.448033 |
| C21 | H22 | 1.093328 |
| C21 | H23 | 1.093338 |
| C21 | H24 | 1.093353 |
| C25 | N26 | 1.154496 |
| C25 | C27 | 1.448431 |
| C27 | H30 | 1.093301 |
| C27 | H28 | 1.093328 |
| C27 | H29 | 1.093448 |
Solvation input
| CPCM Dielectric | -0.04285398296396Eh |
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 | -2902.78538618781567 | Eh |
| Nuclear Repulsion | 2483.34460042344517 | Eh |
| Electronic Energy | -5386.08712813511556 | Eh |
| One Electron Energy | -8969.52183080919167 | Eh |
| Two Electron Energy | 3583.43470267407611 | Eh |
| Potential Energy | -5797.82148335946749 | Eh |
| Kinetic Energy | 2895.03609717165182 | Eh |
| Virial Ratio | 2.00267675039483 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.446772890 | -8.542937192 | 4.903835698 |
| y | -1.866762705 | 2.130161902 | 0.263399197 |
| z | -7.584670637 | 6.054444998 | -1.530225639 |
| μ [Debye] | 13.074474796 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2902.78538619 | Eh |
| Dispersion correction | -0.04995179 | Eh |
| Final Single Point Energy | -2902.83533797 | Eh |
| CPCM Dielectric | -0.04285398 | Eh |
| Nuclear Repulsion | 2483.34460042 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
Report data
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