GENERAL INFO
| Title: | S_3_P_1_3_O_P_1_3_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487674 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H6OS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | S2 | 1.815935 |
| C1 | H6 | 1.088903 |
| C1 | H5 | 1.088465 |
| C1 | H7 | 1.089491 |
| S2 | C3 | 1.816141 |
| S2 | O4 | 1.492352 |
| C3 | H9 | 1.089217 |
| C3 | H8 | 1.089653 |
| C3 | H10 | 1.088359 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -552.50361229 | Eh |
| Nuclear Repulsion | 183.61514731 | Eh |
| Electronic Energy | -736.11875960 | Eh |
| One Electron Energy | -1124.05046412 | Eh |
| Two Electron Energy | 387.93170452 | Eh |
| Potential Energy | -1104.20019599 | Eh |
| Kinetic Energy | 551.69658370 | Eh |
| Virial Ratio | 2.00146281 | |
| MP2 Energy | -552.91996924 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.30073 | -0.14280 | 0.15792 |
| y | 1.02697 | -0.06456 | 0.96241 |
| z | 6.22157 | -4.79262 | 1.42895 |
| μ [Debye] | 4.39743 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -552.50361229 | Eh |
| Dispersion correction | -0.00513134 | Eh |
| Final Single Point Energy | -552.92510058 | Eh |
| Nuclear Repulsion | 183.61514731 | Eh |
| MP2 Energy | -552.91996924 | Eh |
Report data
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