GENERAL INFO
| Title: | Ni_2TFA_4ACN_OptFreq |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451492 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C12H12F6N4NiO4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( TPSS ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.233352 |
| O2 | C3 | 1.233330 |
| C3 | O5 | 1.273346 |
| C3 | C8 | 1.569669 |
| O4 | Ni15 | 2.066944 |
| O4 | C6 | 1.273157 |
| O5 | Ni15 | 2.065682 |
| C6 | C7 | 1.569775 |
| C7 | F9 | 1.363866 |
| C7 | F11 | 1.363419 |
| C7 | F10 | 1.354281 |
| C8 | F12 | 1.363730 |
| C8 | F13 | 1.354158 |
| C8 | F14 | 1.363610 |
| Ni15 | N21 | 2.061275 |
| Ni15 | N19 | 2.043754 |
| Ni15 | N17 | 2.026336 |
| Ni15 | N23 | 2.043005 |
| C16 | N17 | 1.154020 |
| C16 | C28 | 1.449779 |
| C18 | N19 | 1.154311 |
| C18 | C32 | 1.450116 |
| C20 | N21 | 1.154605 |
| C20 | C36 | 1.450398 |
| C22 | C24 | 1.450091 |
| C22 | N23 | 1.154337 |
| C24 | H27 | 1.093352 |
| C24 | H26 | 1.093219 |
| C24 | H25 | 1.093243 |
| C28 | H30 | 1.093227 |
| C28 | H31 | 1.093280 |
| C28 | H29 | 1.093343 |
| C32 | H33 | 1.093196 |
| C32 | H35 | 1.093374 |
| C32 | H34 | 1.093254 |
| C36 | H37 | 1.093243 |
| C36 | H39 | 1.093206 |
| C36 | H38 | 1.093212 |
Solvation input
| CPCM Dielectric | -0.06632247965452Eh |
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 |
| N | 1.8600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3092.85392886154568 | Eh |
| Nuclear Repulsion | 3248.49713957590211 | Eh |
| Electronic Energy | -6341.28474595779335 | Eh |
| One Electron Energy | -10755.51280805763236 | Eh |
| Two Electron Energy | 4414.22806209983901 | Eh |
| Potential Energy | -6177.04907169338912 | Eh |
| Kinetic Energy | 3084.19514283184390 | Eh |
| Virial Ratio | 2.00280747022439 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.012255241 | 0.612270414 | 0.600015172 |
| y | -0.425658296 | -0.250832919 | -0.676491214 |
| z | -0.665883505 | -0.684238185 | -1.350121691 |
| μ [Debye] | 4.130313937 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -3092.85392886 | Eh |
| Dispersion correction | -0.0509129 | Eh |
| Final Single Point Energy | -3092.90484164 | Eh |
| CPCM Dielectric | -0.06632248 | Eh |
| Nuclear Repulsion | 3248.49713958 | Eh |
| Zero point vibrational energy | 0.23694112 | Eh |
| <S^2> | 2.005 | (expected value: 2) |
| Total enthalpy | -3092.63056114 | Eh |
| Electronic entropy | 0.00103729 | Eh |
| Vibrational entropy | 0.06618788 | Eh |
| Rotational entropy | 0.01721089 | Eh |
| Translational entropy | 0.02099808 | Eh |
| Final entropy | 0.10543414 | Eh |
| Final Gibbs free energy | -3092.73599528 | Eh |
Report data
This HTML file
