GENERAL INFO
| Title: | C_8_P_1_8_F_1_P_1_8_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487260 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF3 |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.232648 |
| C2 | F4 | 1.232288 |
| C2 | F3 | 1.232734 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -336.67721744 | Eh |
| Nuclear Repulsion | 129.78575900 | Eh |
| Electronic Energy | -466.46297644 | Eh |
| One Electron Energy | -714.32226774 | Eh |
| Two Electron Energy | 247.85929130 | Eh |
| Potential Energy | -672.64859135 | Eh |
| Kinetic Energy | 335.97137391 | Eh |
| Virial Ratio | 2.00210090 | |
| MP2 Energy | -337.13831654 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00046 | -0.00163 | -0.00208 |
| y | -0.00009 | -0.00028 | -0.00037 |
| z | -0.00001 | -0.00002 | -0.00002 |
| μ [Debye] | 0.00538 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -336.67721744 | Eh |
| Dispersion correction | -0.00072568 | Eh |
| Final Single Point Energy | -337.13904222 | Eh |
| Nuclear Repulsion | 129.785759 | Eh |
| MP2 Energy | -337.13831654 | Eh |
Report data
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