GENERAL INFO
| Title: | Co_2TFA_3H2O_b3lyp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/451401 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C4H6CoF6O7 |
| Calculation type: | Single point |
| Method: | DFT ( b3lyp ) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C6 | 1.249304 |
| O2 | C3 | 1.243003 |
| C3 | C8 | 1.558691 |
| C3 | O5 | 1.273339 |
| O4 | C6 | 1.263880 |
| O4 | Co24 | 2.118486 |
| O5 | Co24 | 2.006579 |
| C6 | C7 | 1.559730 |
| C7 | F11 | 1.360211 |
| C7 | F10 | 1.358842 |
| C7 | F9 | 1.350181 |
| C8 | F12 | 1.358911 |
| C8 | F14 | 1.358492 |
| C8 | F13 | 1.349049 |
| O15 | Co24 | 2.016225 |
| O15 | H16 | 0.971047 |
| O15 | H17 | 1.015630 |
| O18 | H19 | 0.971932 |
| O18 | Co24 | 2.054398 |
| O18 | H20 | 0.972146 |
| O21 | H22 | 0.970386 |
| O21 | H23 | 1.004422 |
| O21 | Co24 | 2.033398 |
Solvation input
| CPCM Dielectric | -0.03755168480652Eh |
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 |
| Co | 2.4000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2664.64150975531948 | Eh |
| Nuclear Repulsion | 1968.76719392596715 | Eh |
| Electronic Energy | -4633.37115357233051 | Eh |
| One Electron Energy | -7613.56070246992567 | Eh |
| Two Electron Energy | 2980.18954889759561 | Eh |
| Potential Energy | -5322.38143934086656 | Eh |
| Kinetic Energy | 2657.73992958554663 | Eh |
| Virial Ratio | 2.00259678537126 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.645597464 | -0.179927415 | -0.825524879 |
| y | -1.314118846 | 1.779823009 | 0.465704163 |
| z | 1.042725639 | 0.038989977 | 1.081715616 |
| μ [Debye] | 3.655667901 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -2664.64150976 | Eh |
| Dispersion correction | -0.03693085 | Eh |
| Final Single Point Energy | -2664.67844061 | Eh |
| CPCM Dielectric | -0.03755168 | Eh |
| Nuclear Repulsion | 1968.76719393 | Eh |
| <S^2> | 3.755 | (expected value: 3.75) |
Report data
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