GENERAL INFO
| Title: | Ni_2TFA_1H2O_2ACN_Iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451458 |
| 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 | 1.242634 |
| 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 | -0.03988951556175Eh |
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 | -2903.65361924827266 | Eh |
| Nuclear Repulsion | 2483.35158136630525 | Eh |
| Electronic Energy | -5386.96531109901662 | Eh |
| One Electron Energy | -8969.73473853624091 | Eh |
| Two Electron Energy | 3582.76942743722429 | Eh |
| Potential Energy | -5799.59376100813370 | Eh |
| Kinetic Energy | 2895.94014175986104 | Eh |
| Virial Ratio | 2.00266354866151 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.446773454 | -8.735148775 | 4.711624679 |
| y | -1.866762475 | 2.100688265 | 0.233925790 |
| z | -7.584669261 | 6.089392689 | -1.495276572 |
| μ [Debye] | 12.578685322 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2903.65361925 | Eh |
| Dispersion correction | -0.03736121 | Eh |
| Final Single Point Energy | -2903.69098068 | Eh |
| CPCM Dielectric | -0.03988952 | Eh |
| Nuclear Repulsion | 2483.35158137 | Eh |
| Zero point vibrational energy | 0.17095249 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -2903.49170197 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04714096 | Eh |
| Rotational entropy | 0.01680458 | Eh |
| Translational entropy | 0.02077992 | Eh |
| Final entropy | 0.08576275 | Eh |
| Final Gibbs free energy | -2903.57746472 | Eh |
Report data
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