GENERAL INFO
| Title: | Ni_2TFA_1H2O_2ACN_Iso1_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451456 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8F6N2NiO5 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( TPSS ) |
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 | -0.03817048416314Eh |
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 | -2903.65206995086282 | Eh |
| Nuclear Repulsion | 2491.70062221146145 | Eh |
| Electronic Energy | -5395.31452167816133 | Eh |
| One Electron Energy | -8986.60578441709004 | Eh |
| Two Electron Energy | 3591.29126273892871 | Eh |
| Potential Energy | -5799.58325878592950 | Eh |
| Kinetic Energy | 2895.93118883506622 | Eh |
| Virial Ratio | 2.00266611345793 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.949393680 | 3.479139816 | 1.529746136 |
| y | 1.036459632 | -0.264746162 | 0.771713470 |
| z | 2.289889696 | -1.512803493 | 0.777086203 |
| μ [Debye] | 4.782045487 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2903.65206995 | Eh |
| Dispersion correction | -0.03792957 | Eh |
| Final Single Point Energy | -2903.68999995 | Eh |
| CPCM Dielectric | -0.03817048 | Eh |
| Nuclear Repulsion | 2491.70062221 | Eh |
| Zero point vibrational energy | 0.17095577 | Eh |
| <S^2> | 2.003 | (expected value: 2) |
| Total enthalpy | -2903.49163269 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.0452155 | Eh |
| Rotational entropy | 0.01679982 | Eh |
| Translational entropy | 0.02077992 | Eh |
| Final entropy | 0.08383253 | Eh |
| Final Gibbs free energy | -2903.57546522 | Eh |
Report data
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