GENERAL INFO
| Title: | S_9_P_1_9_F_P_1_9_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487766 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F3S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.686172 |
| S2 | F3 | 1.694156 |
| S2 | F4 | 1.599175 |
| S2 | C5 | 1.796892 |
| C5 | H7 | 1.083148 |
| C5 | H8 | 1.088553 |
| C5 | H6 | 1.087102 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -736.48679399 | Eh |
| Nuclear Repulsion | 286.03157571 | Eh |
| Electronic Energy | -1022.51836970 | Eh |
| One Electron Energy | -1589.74114946 | Eh |
| Two Electron Energy | 567.22277975 | Eh |
| Potential Energy | -1470.26557692 | Eh |
| Kinetic Energy | 733.77878292 | Eh |
| Virial Ratio | 2.00369050 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.40607 | 5.45666 | -0.94942 |
| y | -1.01849 | 0.75762 | -0.26087 |
| z | -0.56301 | 0.46265 | -0.10036 |
| μ [Debye] | 2.51563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -736.48679399 | Eh |
| Dispersion correction | -0.00274405 | Eh |
| Final Single Point Energy | -736.46508128 | Eh |
| Nuclear Repulsion | 286.03157571 | Eh |
Report data
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