GENERAL INFO
| Title: | S_9_P_1_9_O_P_1_9_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487769 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3FOS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.641248 |
| S2 | C3 | 1.803705 |
| S2 | O4 | 1.460083 |
| C3 | H7 | 1.088962 |
| C3 | H5 | 1.088206 |
| C3 | H6 | 1.088597 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -612.25127741 | Eh |
| Nuclear Repulsion | 186.62515495 | Eh |
| Electronic Energy | -798.87643236 | Eh |
| One Electron Energy | -1215.90734104 | Eh |
| Two Electron Energy | 417.03090868 | Eh |
| Potential Energy | -1222.53486374 | Eh |
| Kinetic Energy | 610.28358634 | Eh |
| Virial Ratio | 2.00322422 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.02821 | 4.90371 | -1.12450 |
| y | 0.61762 | -1.10429 | -0.48667 |
| z | 0.19030 | -0.63300 | -0.44270 |
| μ [Debye] | 3.31149 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -612.25127741 | Eh |
| Dispersion correction | -0.00230955 | Eh |
| Final Single Point Energy | -612.24137977 | Eh |
| Nuclear Repulsion | 186.62515495 | Eh |
Report data
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