GENERAL INFO
| Title: | Ni_2TFA_1H2O_3ACN_Iso1_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451464 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C10H11F6N3NiO5 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.244834 |
| O2 | C3 | 1.244941 |
| C3 | O5 | 1.266932 |
| C3 | C8 | 1.562683 |
| O4 | Ni18 | 2.075559 |
| O4 | C6 | 1.267015 |
| O5 | Ni18 | 2.077298 |
| C6 | C7 | 1.562800 |
| C7 | F11 | 1.360347 |
| C7 | F9 | 1.361410 |
| C7 | F10 | 1.351490 |
| C8 | F14 | 1.359528 |
| C8 | F13 | 1.351570 |
| C8 | F12 | 1.362137 |
| O15 | Ni18 | 2.084129 |
| O15 | H17 | 0.994735 |
| O15 | H16 | 0.995126 |
| Ni18 | N32 | 2.037568 |
| Ni18 | N20 | 2.035890 |
| Ni18 | N26 | 2.028580 |
| C19 | N20 | 1.154564 |
| C19 | C21 | 1.449358 |
| C21 | H22 | 1.093206 |
| C21 | H24 | 1.093340 |
| C21 | H23 | 1.093299 |
| C25 | N26 | 1.154680 |
| C25 | C27 | 1.450085 |
| C27 | H29 | 1.093267 |
| C27 | H28 | 1.093304 |
| C27 | H30 | 1.093258 |
| C31 | C33 | 1.450096 |
| C31 | N32 | 1.154741 |
| C33 | H34 | 1.093253 |
| C33 | H35 | 1.093255 |
| C33 | H36 | 1.093276 |
Solvation input
| CPCM Dielectric | -0.05188080766005Eh |
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 | -3036.50751815176454 | Eh |
| Nuclear Repulsion | 3000.53167286455709 | Eh |
| Electronic Energy | -6036.98731020866126 | Eh |
| One Electron Energy | -10184.61084507061969 | Eh |
| Two Electron Energy | 4147.62353486195843 | Eh |
| Potential Energy | -6064.68033176345125 | Eh |
| Kinetic Energy | 3028.17281361168625 | Eh |
| Virial Ratio | 2.00275238734811 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.493675679 | -5.471760616 | 4.021915064 |
| y | 5.264297647 | -3.521460698 | 1.742836949 |
| z | 4.316726926 | -3.211390127 | 1.105336799 |
| μ [Debye] | 11.490234576 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3036.50751815 | Eh |
| Dispersion correction | -0.04708408 | Eh |
| Final Single Point Energy | -3036.55460315 | Eh |
| CPCM Dielectric | -0.05188081 | Eh |
| Nuclear Repulsion | 3000.53167286 | Eh |
| Zero point vibrational energy | 0.21696823 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -3036.30404804 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.05767339 | Eh |
| Rotational entropy | 0.01705699 | Eh |
| Translational entropy | 0.02092347 | Eh |
| Final entropy | 0.09669114 | Eh |
| Final Gibbs free energy | -3036.40073918 | Eh |
Report data
This HTML file
