GENERAL INFO
| Title: | P2_OIA_2_OIA2_CF3SO2_anion_reagent_gas_CF3O2S_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488784 |
| 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 | 1.494905 |
| S2 | C3 | 1.907793 |
| S2 | O7 | 1.494618 |
| C3 | F6 | 1.339571 |
| C3 | F4 | 1.350290 |
| C3 | F5 | 1.350535 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -884.88990484196779 | Eh |
| Nuclear Repulsion | 428.13699118753374 | Eh |
| Electronic Energy | -1313.02689602950159 | Eh |
| One Electron Energy | -2092.17344857800481 | Eh |
| Two Electron Energy | 779.14655254850334 | Eh |
| Potential Energy | -1766.53180558631038 | Eh |
| Kinetic Energy | 881.64190074434271 | Eh |
| Virial Ratio | 2.00368404007895 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.538120450 | -5.225925324 | -1.687804874 |
| y | 0.316251426 | -0.262602171 | 0.053649255 |
| z | -0.472851275 | 0.055034129 | -0.417817146 |
| μ [Debye] | 4.421658136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -884.88990484 | Eh |
| Dispersion correction | -0.00273634 | Eh |
| Final Single Point Energy | -884.86846871 | Eh |
| Nuclear Repulsion | 428.13699119 | Eh |
Report data
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