GENERAL INFO
| Title: | S_9_P_1_9_O_P_1_9_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487770 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3FOS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.641247 |
| S2 | C3 | 1.803705 |
| S2 | O4 | 1.460084 |
| C3 | H7 | 1.088962 |
| C3 | H5 | 1.088205 |
| C3 | H6 | 1.088598 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -612.42006538 | Eh |
| Nuclear Repulsion | 186.64376523 | Eh |
| Electronic Energy | -799.06383061 | Eh |
| One Electron Energy | -1216.14858577 | Eh |
| Two Electron Energy | 417.08475516 | Eh |
| Potential Energy | -1223.93242716 | Eh |
| Kinetic Energy | 611.51236178 | Eh |
| Virial Ratio | 2.00148436 | |
| MP2 Energy | -612.87613691 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.02821 | 4.78593 | -1.24228 |
| y | 0.61762 | -1.13168 | -0.51407 |
| z | 0.19030 | -0.66177 | -0.47147 |
| μ [Debye] | 3.62134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -612.42006538 | Eh |
| Dispersion correction | -0.00320721 | Eh |
| Final Single Point Energy | -612.87934412 | Eh |
| Nuclear Repulsion | 186.64376523 | Eh |
| MP2 Energy | -612.87613691 | Eh |
Report data
This HTML file
