GENERAL INFO
| Title: | Sulfuryl-fluoride_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351603 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | F2O2S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | O4 | 1.418937 |
| S1 | O5 | 1.418937 |
| S1 | F2 | 1.570864 |
| S1 | F3 | 1.570870 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -748.38950431 | Eh |
| Nuclear Repulsion | 287.44697922 | Eh |
| Electronic Energy | -1035.83648353 | Eh |
| One Electron Energy | -1604.88911128 | Eh |
| Two Electron Energy | 569.05262775 | Eh |
| Potential Energy | -1494.71599850 | Eh |
| Kinetic Energy | 746.32649419 | Eh |
| Virial Ratio | 2.00276422 | |
| Dispersion correction | -0.000349354 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.63950 | -1.99613 | -0.35663 |
| y | -0.00029 | 0.00036 | 0.00007 |
| z | -0.00143 | 0.00168 | 0.00025 |
| μ [Debye] | 0.90649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -748.38950431 | Eh |
| Final Single Point Energy | -748.38985366 | |
| Nuclear Repulsion | 287.44697922 | Eh |
| Dispersion correction | -0.000349354 | Eh |
Report data
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