GENERAL INFO
| Title: | C_9_P_1_9_O_P_1_9_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487277 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H3FO |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C2 | 1.346712 |
| C2 | C3 | 1.492600 |
| C2 | O4 | 1.178467 |
| C3 | H5 | 1.090226 |
| C3 | H6 | 1.085585 |
| C3 | H7 | 1.090016 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -252.59227392 | Eh |
| Nuclear Repulsion | 119.23046296 | Eh |
| Electronic Energy | -371.82273688 | Eh |
| One Electron Energy | -583.22704772 | Eh |
| Two Electron Energy | 211.40431084 | Eh |
| Potential Energy | -503.60430829 | Eh |
| Kinetic Energy | 251.01203437 | Eh |
| Virial Ratio | 2.00629547 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.76623 | 4.69670 | -1.06953 |
| y | 0.48123 | -0.88515 | -0.40391 |
| z | -0.27368 | 0.36459 | 0.09090 |
| μ [Debye] | 2.91509 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -252.59227392 | Eh |
| Dispersion correction | -0.00186384 | Eh |
| Final Single Point Energy | -252.58160061 | Eh |
| Nuclear Repulsion | 119.23046296 | Eh |
Report data
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