GENERAL INFO
| Title: | P2_OIA_CF3SO2_cat_CF3SO2_monocation_CF3O2S_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488803 |
| 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 | 1.431344 |
| S2 | O3 | 1.432498 |
| C4 | F5 | 1.237405 |
| C4 | F7 | 1.237148 |
| C4 | F6 | 1.237389 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -884.70395492732155 | Eh |
| Nuclear Repulsion | 394.78413172312196 | Eh |
| Electronic Energy | -1279.48806056185504 | Eh |
| One Electron Energy | -1993.22389374601153 | Eh |
| Two Electron Energy | 713.73583318415638 | Eh |
| Potential Energy | -1767.87797628959333 | Eh |
| Kinetic Energy | 883.17402136227179 | Eh |
| Virial Ratio | 2.00173231269041 | |
| MP2 Energy | -885.52503999 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.452496343 | -7.266585910 | -2.814089567 |
| y | 0.259064549 | -0.375347694 | -0.116283145 |
| z | -0.594040059 | 0.930939637 | 0.336899579 |
| μ [Debye] | 7.209985185 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -884.70395493 | Eh |
| Dispersion correction | -0.00321806 | Eh |
| Final Single Point Energy | -885.52825804 | Eh |
| Nuclear Repulsion | 394.78413172 | Eh |
| MP2 Energy | -885.52503999 | Eh |
Report data
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