GENERAL INFO
| Title: | C_7_P_1_7_O_P_1_7_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487253 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CHFO |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F2 | 1.333394 |
| C1 | H4 | 1.095011 |
| C1 | O3 | 1.174210 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -213.34553131 | Eh |
| Nuclear Repulsion | 67.71509703 | Eh |
| Electronic Energy | -281.06062834 | Eh |
| One Electron Energy | -428.40507011 | Eh |
| Two Electron Energy | 147.34444177 | Eh |
| Potential Energy | -425.44234993 | Eh |
| Kinetic Energy | 212.09681862 | Eh |
| Virial Ratio | 2.00588747 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.36949 | 1.48452 | 0.11503 |
| y | 1.24788 | -0.41938 | 0.82850 |
| z | 0.17580 | -0.18723 | -0.01143 |
| μ [Debye] | 2.12629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -213.34553131 | Eh |
| Dispersion correction | -0.0006558 | Eh |
| Final Single Point Energy | -213.33487869 | Eh |
| Nuclear Repulsion | 67.71509703 | Eh |
Report data
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