GENERAL INFO
| Title: | Sulfuryl-fluoride_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/351602 |
| 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 | 1.420296 |
| S1 | O5 | 1.420291 |
| S1 | F2 | 1.565529 |
| S1 | F3 | 1.565536 |
Solvation input
| CPCM Dielectric | -0.00248275Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -748.38806999 | Eh |
| Nuclear Repulsion | 287.75921127 | Eh |
| Electronic Energy | -1036.14728126 | Eh |
| One Electron Energy | -1605.40792780 | Eh |
| Two Electron Energy | 569.26064654 | Eh |
| Potential Energy | -1494.70244979 | Eh |
| Kinetic Energy | 746.31437980 | Eh |
| Virial Ratio | 2.00277857 | |
| Dispersion correction | -0.000347302 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.63492 | -2.11314 | -0.47823 |
| y | -0.00029 | 0.00038 | 0.00009 |
| z | -0.00142 | 0.00178 | 0.00036 |
| μ [Debye] | 1.21556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -748.38806999 | Eh |
| Final Single Point Energy | -748.38841729 | |
| CPCM Dielectric | -0.00248275 | Eh |
| Nuclear Repulsion | 287.75921127 | Eh |
| Dispersion correction | -0.000347302 | Eh |
Report data
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