GENERAL INFO
| Title: | S_8_P_1_8_O_P_1_8_O_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487758 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | F2OS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.609871 |
| S2 | F3 | 1.609876 |
| S2 | O4 | 1.429531 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -672.33988854 | Eh |
| Nuclear Repulsion | 191.58366252 | Eh |
| Electronic Energy | -863.92355106 | Eh |
| One Electron Energy | -1311.53913598 | Eh |
| Two Electron Energy | 447.61558491 | Eh |
| Potential Energy | -1343.64133835 | Eh |
| Kinetic Energy | 671.30144981 | Eh |
| Virial Ratio | 2.00154690 | |
| MP2 Energy | -672.83646206 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.14180 | 0.17115 | 0.02935 |
| y | 1.36100 | -1.62244 | -0.26145 |
| z | 0.44580 | 0.27407 | 0.71987 |
| μ [Debye] | 1.94814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -672.33988854 | Eh |
| Dispersion correction | -0.00153121 | Eh |
| Final Single Point Energy | -672.83799327 | Eh |
| Nuclear Repulsion | 191.58366252 | Eh |
| MP2 Energy | -672.83646206 | Eh |
Report data
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