GENERAL INFO
| Title: | P2_OIA_2_OIA2_CF3SO2_anion_reagent_gas_CF3O2S_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488785 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF3O2S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | S2 | 1.494905 |
| S2 | C3 | 1.907792 |
| S2 | O7 | 1.494619 |
| C3 | F6 | 1.339571 |
| C3 | F4 | 1.350291 |
| C3 | F5 | 1.350534 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -885.15461383647084 | Eh |
| Nuclear Repulsion | 428.13427993163589 | Eh |
| Electronic Energy | -1313.28891400455404 | Eh |
| One Electron Energy | -2091.58250995464141 | Eh |
| Two Electron Energy | 778.29359595008737 | Eh |
| Potential Energy | -1768.93066087999819 | Eh |
| Kinetic Energy | 883.77604704352734 | Eh |
| Virial Ratio | 2.00155985987350 | |
| MP2 Energy | -885.98957563 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.538120454 | -5.226084611 | -1.687964157 |
| y | 0.316251422 | -0.262889071 | 0.053362351 |
| z | -0.472851273 | 0.056170564 | -0.416680709 |
| μ [Debye] | 4.421335680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -885.15461384 | Eh |
| Dispersion correction | -0.00398841 | Eh |
| Final Single Point Energy | -885.99356404 | Eh |
| Nuclear Repulsion | 428.13427993 | Eh |
| MP2 Energy | -885.98957563 | Eh |
Report data
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