GENERAL INFO
| Title: | C_7_P_1_7_O_P_1_7_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487254 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CHFO |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F2 | 1.333395 |
| C1 | H4 | 1.095010 |
| C1 | O3 | 1.174211 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -213.35377027 | Eh |
| Nuclear Repulsion | 67.71545544 | Eh |
| Electronic Energy | -281.06922570 | Eh |
| One Electron Energy | -428.43831190 | Eh |
| Two Electron Energy | 147.36908619 | Eh |
| Potential Energy | -426.24140621 | Eh |
| Kinetic Energy | 212.88763594 | Eh |
| Virial Ratio | 2.00218958 | |
| MP2 Energy | -213.6903084 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.36949 | 1.47468 | 0.10519 |
| y | 1.24788 | -0.33947 | 0.90841 |
| z | 0.17580 | -0.18569 | -0.00990 |
| μ [Debye] | 2.32455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -213.35377027 | Eh |
| Dispersion correction | -0.00072614 | Eh |
| Final Single Point Energy | -213.69103453 | Eh |
| Nuclear Repulsion | 67.71545544 | Eh |
| MP2 Energy | -213.6903084 | Eh |
Report data
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