GENERAL INFO
| Title: | P2_OIA_CF3SO2_cat_CF3SO3_anion_CF3O3S_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488806 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF3O3S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | S2 | 1.461076 |
| S2 | C4 | 1.852981 |
| S2 | O8 | 1.461285 |
| S2 | O3 | 1.461127 |
| C4 | F7 | 1.340217 |
| C4 | F6 | 1.340225 |
| C4 | F5 | 1.340351 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -960.27085379457492 | Eh |
| Nuclear Repulsion | 553.48609523932851 | Eh |
| Electronic Energy | -1513.75693499607610 | Eh |
| One Electron Energy | -2445.03213111228024 | Eh |
| Two Electron Energy | 931.27519611620414 | Eh |
| Potential Energy | -1918.85273077761371 | Eh |
| Kinetic Energy | 958.58187698303880 | Eh |
| Virial Ratio | 2.00176195362346 | |
| MP2 Energy | -961.2291994 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.924856956 | 5.575584964 | 1.650728008 |
| y | -0.158500598 | 0.222778359 | 0.064277761 |
| z | -0.137884974 | 0.200766058 | 0.062881084 |
| μ [Debye] | 4.202037707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -960.27085379 | Eh |
| Dispersion correction | -0.00516529 | Eh |
| Final Single Point Energy | -961.23436469 | Eh |
| Nuclear Repulsion | 553.48609524 | Eh |
| MP2 Energy | -961.2291994 | Eh |
Report data
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