GENERAL INFO
| Title: | P2_OIA_CF3SO2_cat_CF3SO2_monocation_CF3O2S_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488802 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF3O2S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | S2 | 1.431344 |
| S2 | O3 | 1.432498 |
| C4 | F5 | 1.237406 |
| C4 | F7 | 1.237147 |
| C4 | F6 | 1.237389 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -884.41979183601836 | Eh |
| Nuclear Repulsion | 417.58071331295662 | Eh |
| Electronic Energy | -1302.00050514897498 | Eh |
| One Electron Energy | -2037.29403543493095 | Eh |
| Two Electron Energy | 735.29353028595597 | Eh |
| Potential Energy | -1765.39182543415154 | Eh |
| Kinetic Energy | 880.97203359813329 | Eh |
| Virial Ratio | 2.00391358420744 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.452496347 | -7.169379488 | -2.716883141 |
| y | 0.259064545 | -0.370938894 | -0.111874349 |
| z | -0.594040056 | 0.919220556 | 0.325180500 |
| μ [Debye] | 6.960866959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -884.41979184 | Eh |
| Dispersion correction | -0.00237294 | Eh |
| Final Single Point Energy | -884.40384062 | Eh |
| Nuclear Repulsion | 417.58071331 | Eh |
Report data
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