GENERAL INFO
| Title: | Ni_2TFA_1H2O_3ACN_Iso2_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451466 |
| 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 | 1.245740 |
| O2 | C3 | 1.245910 |
| C3 | C8 | 1.562401 |
| C3 | O5 | 1.265167 |
| O4 | C6 | 1.265315 |
| O4 | Ni18 | 2.070720 |
| O5 | Ni18 | 2.071074 |
| C6 | C7 | 1.562463 |
| C7 | F11 | 1.361186 |
| C7 | F10 | 1.351351 |
| C7 | F9 | 1.359878 |
| C8 | F14 | 1.362497 |
| C8 | F12 | 1.358520 |
| C8 | F13 | 1.351475 |
| O15 | H17 | 0.998938 |
| O15 | H16 | 0.999271 |
| O15 | Ni18 | 2.081664 |
| Ni18 | N20 | 2.042447 |
| Ni18 | N32 | 2.037800 |
| Ni18 | N26 | 2.038207 |
| C19 | C21 | 1.450156 |
| C19 | N20 | 1.154681 |
| C21 | H24 | 1.093262 |
| C21 | H23 | 1.093233 |
| C21 | H22 | 1.093221 |
| C25 | N26 | 1.154828 |
| C25 | C27 | 1.449927 |
| C27 | H29 | 1.093246 |
| C27 | H30 | 1.093238 |
| C27 | H28 | 1.093324 |
| C31 | N32 | 1.154837 |
| C31 | C33 | 1.449965 |
| C33 | H34 | 1.093225 |
| C33 | H36 | 1.093228 |
| C33 | H35 | 1.093328 |
Solvation input
| CPCM Dielectric | -0.05930775021671Eh |
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 | -3036.50933949590717 | Eh |
| Nuclear Repulsion | 3007.05224673019757 | Eh |
| Electronic Energy | -6043.50227847588758 | Eh |
| One Electron Energy | -10198.28738348518164 | Eh |
| Two Electron Energy | 4154.78510500929406 | Eh |
| Potential Energy | -6064.68440877538524 | Eh |
| Kinetic Energy | 3028.17506927947761 | Eh |
| Virial Ratio | 2.00275224187035 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.862267513 | 9.213836677 | 0.351569165 |
| y | 37.045572414 | -28.563536143 | 8.482036271 |
| z | 7.655757500 | -6.270175395 | 1.385582105 |
| μ [Debye] | 21.863656062 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3036.5093395 | Eh |
| Dispersion correction | -0.04651506 | Eh |
| Final Single Point Energy | -3036.55598393 | Eh |
| CPCM Dielectric | -0.05930775 | Eh |
| Nuclear Repulsion | 3007.05224673 | Eh |
| Zero point vibrational energy | 0.21701991 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -3036.30533371 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.05825448 | Eh |
| Rotational entropy | 0.01704634 | Eh |
| Translational entropy | 0.02092347 | Eh |
| Final entropy | 0.09726158 | Eh |
| Final Gibbs free energy | -3036.40259528 | Eh |
Report data
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