GENERAL INFO
| Title: | P2_dH_reaction_OTf_anion_CF3O3S_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488763 |
| 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 | 1.461150 |
| S2 | O7 | 1.461282 |
| S2 | C3 | 1.852950 |
| S2 | O8 | 1.461173 |
| C3 | F5 | 1.340435 |
| C3 | F4 | 1.340227 |
| C3 | F6 | 1.340262 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -960.27083569186971 | Eh |
| Nuclear Repulsion | 553.47342783933107 | Eh |
| Electronic Energy | -1513.74428415119837 | Eh |
| One Electron Energy | -2445.00679844916613 | Eh |
| Two Electron Energy | 931.26251429796775 | Eh |
| Potential Energy | -1918.85235418532329 | Eh |
| Kinetic Energy | 958.58151849345370 | Eh |
| Virial Ratio | 2.00176230937675 | |
| MP2 Energy | -961.22919085 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.092172174 | 1.548385726 | 0.456213552 |
| y | -3.117439936 | 4.428321363 | 1.310881427 |
| z | -2.130667738 | 3.026630326 | 0.895962588 |
| μ [Debye] | 4.199193294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -960.27083569 | Eh |
| Dispersion correction | -0.00516516 | Eh |
| Final Single Point Energy | -961.23435602 | Eh |
| Nuclear Repulsion | 553.47342784 | Eh |
| MP2 Energy | -961.22919085 | Eh |
Report data
This HTML file
