GENERAL INFO
| Title: | C_8_P_1_8_O_P_1_8_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487265 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF2O |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.308179 |
| C2 | O4 | 1.167084 |
| C2 | F3 | 1.307669 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -312.41697677 | Eh |
| Nuclear Repulsion | 120.27836332 | Eh |
| Electronic Energy | -432.69534009 | Eh |
| One Electron Energy | -671.02707817 | Eh |
| Two Electron Energy | 238.33173808 | Eh |
| Potential Energy | -623.05630481 | Eh |
| Kinetic Energy | 310.63932805 | Eh |
| Virial Ratio | 2.00572255 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.14990 | -1.59870 | -0.44880 |
| y | -0.03577 | 0.04815 | 0.01238 |
| z | -0.04944 | 0.06828 | 0.01884 |
| μ [Debye] | 1.14220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -312.41697677 | Eh |
| Dispersion correction | -0.00072587 | Eh |
| Final Single Point Energy | -312.40483623 | Eh |
| Nuclear Repulsion | 120.27836332 | Eh |
Report data
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