GENERAL INFO
| Title: | S_2_P_1_2_O_P_1_2_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487541 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4OS |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C2 | 1.818159 |
| S1 | O3 | 1.490247 |
| S1 | H4 | 1.378493 |
| C2 | H7 | 1.087846 |
| C2 | H5 | 1.089526 |
| C2 | H6 | 1.087835 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -513.17166811 | Eh |
| Nuclear Repulsion | 117.02863531 | Eh |
| Electronic Energy | -630.20030341 | Eh |
| One Electron Energy | -938.88019720 | Eh |
| Two Electron Energy | 308.67989378 | Eh |
| Potential Energy | -1025.02339062 | Eh |
| Kinetic Energy | 511.85172251 | Eh |
| Virial Ratio | 2.00257877 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.49746 | 3.54204 | -0.95542 |
| y | -1.71883 | 0.56548 | -1.15336 |
| z | -2.14147 | 1.82505 | -0.31642 |
| μ [Debye] | 3.89085 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -513.17166811 | Eh |
| Dispersion correction | -0.00221817 | Eh |
| Final Single Point Energy | -513.16358609 | Eh |
| Nuclear Repulsion | 117.02863531 | Eh |
Report data
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