GENERAL INFO
| Title: | C_8_P_1_8_F_P_1_8_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487262 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.316743 |
| C2 | F3 | 1.316457 |
| C2 | F5 | 1.316940 |
| C2 | F4 | 1.316255 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -436.68500767 | Eh |
| Nuclear Repulsion | 206.43223087 | Eh |
| Electronic Energy | -643.11723854 | Eh |
| One Electron Energy | -1017.86322729 | Eh |
| Two Electron Energy | 374.74598875 | Eh |
| Potential Energy | -870.97722212 | Eh |
| Kinetic Energy | 434.29221445 | Eh |
| Virial Ratio | 2.00550964 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00017 | 0.00023 | 0.00040 |
| y | 0.00014 | 0.00050 | 0.00064 |
| z | -0.00020 | -0.00017 | -0.00036 |
| μ [Debye] | 0.00212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -436.68500767 | Eh |
| Dispersion correction | -0.0009784 | Eh |
| Final Single Point Energy | -436.65621152 | Eh |
| Nuclear Repulsion | 206.43223087 | Eh |
Report data
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