GENERAL INFO
| Title: | Ni_2TFA_2ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451470 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C8H6F6N2NiO4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Ni15 | 2.136568 |
| O1 | C6 | 1.261773 |
| O2 | Ni15 | 2.136822 |
| O2 | C3 | 1.261755 |
| C3 | C8 | 1.548336 |
| C3 | O5 | 1.260080 |
| O4 | Ni15 | 2.138901 |
| O4 | C6 | 1.260065 |
| O5 | Ni15 | 2.138369 |
| C6 | C7 | 1.548397 |
| C7 | F11 | 1.348250 |
| C7 | F9 | 1.357096 |
| C7 | F10 | 1.356020 |
| C8 | F12 | 1.356946 |
| C8 | F14 | 1.348177 |
| C8 | F13 | 1.356189 |
| Ni15 | N27 | 1.985025 |
| Ni15 | N21 | 1.984998 |
| C16 | H19 | 1.093360 |
| C16 | H18 | 1.093393 |
| C16 | C20 | 1.448614 |
| C16 | H17 | 1.093325 |
| C20 | N21 | 1.154565 |
| C22 | C26 | 1.448615 |
| C22 | H24 | 1.093333 |
| C22 | H23 | 1.093356 |
| C22 | H25 | 1.093356 |
| C26 | N27 | 1.154561 |
Solvation input
| CPCM Dielectric | -0.03897088624224Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| C | 2.0400 |
| F | 1.7640 |
| Ni | 1.9560 |
| H | 1.3200 |
| N | 1.8600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2827.12721614935526 | Eh |
| Nuclear Repulsion | 2220.37592026717266 | Eh |
| Electronic Energy | -5047.46416553028575 | Eh |
| One Electron Energy | -8338.58428199129958 | Eh |
| Two Electron Energy | 3291.12011646101428 | Eh |
| Potential Energy | -5646.65468636613696 | Eh |
| Kinetic Energy | 2819.52747021678215 | Eh |
| Virial Ratio | 2.00269539701700 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.118413776 | -0.091546710 | 0.026867066 |
| y | 0.100533077 | -0.076752074 | 0.023781002 |
| z | 0.002196907 | -0.002202843 | -0.000005936 |
| μ [Debye] | 0.091199745 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2827.12721615 | Eh |
| Dispersion correction | -0.0333305 | Eh |
| Final Single Point Energy | -2827.19669661 | Eh |
| CPCM Dielectric | -0.03897089 | Eh |
| Nuclear Repulsion | 2220.37592027 | Eh |
| Zero point vibrational energy | 0.14600763 | Eh |
| <S^2> | 2.004 | (expected value: 2) |
| Total enthalpy | -2827.02533222 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.04153921 | Eh |
| Rotational entropy | 0.01661542 | Eh |
| Translational entropy | 0.02071203 | Eh |
| Final entropy | 0.07990394 | Eh |
| Final Gibbs free energy | -2827.10523616 | Eh |
Report data
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