GENERAL INFO
| Title: | Ni_2TFA_1H2O_2ACN_Iso4_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451462 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H8F6N2NiO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.241004 |
| O2 | C3 | 1.242925 |
| C3 | O5 | 1.270493 |
| C3 | C8 | 1.561168 |
| O4 | Ni18 | 1.999385 |
| O4 | C6 | 1.272744 |
| O5 | Ni18 | 2.019315 |
| C6 | C7 | 1.561827 |
| C7 | F9 | 1.357906 |
| C7 | F11 | 1.359467 |
| C7 | F10 | 1.349265 |
| C8 | F12 | 1.359489 |
| C8 | F14 | 1.358844 |
| C8 | F13 | 1.349946 |
| O15 | H16 | 1.002375 |
| O15 | H17 | 0.998171 |
| O15 | Ni18 | 2.037686 |
| Ni18 | N26 | 2.003043 |
| Ni18 | N20 | 2.005153 |
| C19 | C21 | 1.448763 |
| C19 | N20 | 1.154638 |
| C21 | H23 | 1.093248 |
| C21 | H22 | 1.093315 |
| C21 | H24 | 1.093424 |
| C25 | N26 | 1.154787 |
| C25 | C27 | 1.448580 |
| C27 | H29 | 1.093351 |
| C27 | H28 | 1.093215 |
| C27 | H30 | 1.093481 |
Solvation input
| CPCM Dielectric | -0.04428418007182Eh |
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 | -2903.65465655625940 | Eh |
| Nuclear Repulsion | 2498.55804071466082 | Eh |
| Electronic Energy | -5402.16841309084884 | Eh |
| One Electron Energy | -9000.95416381738141 | Eh |
| Two Electron Energy | 3598.78575072653211 | Eh |
| Potential Energy | -5799.58863270197071 | Eh |
| Kinetic Energy | 2895.93397614571131 | Eh |
| Virial Ratio | 2.00266604158594 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.351302693 | -1.529489184 | 2.821813509 |
| y | 26.720236553 | -21.150523380 | 5.569713173 |
| z | 13.925332511 | -10.091033591 | 3.834298920 |
| μ [Debye] | 18.623971719 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2903.65465656 | Eh |
| Dispersion correction | -0.03696258 | Eh |
| Final Single Point Energy | -2903.69161968 | Eh |
| CPCM Dielectric | -0.04428418 | Eh |
| Nuclear Repulsion | 2498.55804071 | Eh |
| Zero point vibrational energy | 0.17116941 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -2903.49219726 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04697797 | Eh |
| Rotational entropy | 0.01680175 | Eh |
| Translational entropy | 0.02077992 | Eh |
| Final entropy | 0.08559693 | Eh |
| Final Gibbs free energy | -2903.57779419 | Eh |
Report data
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