GENERAL INFO
| Title: | P2_OIA_2_OIA2_CF3SO2_anion_product_gas_CF3O3S_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488781 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CF3O3S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | S2 | 1.461150 |
| S2 | O7 | 1.461281 |
| S2 | C3 | 1.852950 |
| S2 | O8 | 1.461173 |
| C3 | F5 | 1.340436 |
| C3 | F4 | 1.340227 |
| C3 | F6 | 1.340262 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -959.99084858272829 | Eh |
| Nuclear Repulsion | 553.47829130326534 | Eh |
| Electronic Energy | -1513.46913988599363 | Eh |
| One Electron Energy | -2445.31785510375585 | Eh |
| Two Electron Energy | 931.84871521776233 | Eh |
| Potential Energy | -1916.04628062049233 | Eh |
| Kinetic Energy | 956.05543203776415 | Eh |
| Virial Ratio | 2.00411630582609 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.092172175 | 1.541941084 | 0.449768910 |
| y | -3.117439935 | 4.410195154 | 1.292755219 |
| z | -2.130667741 | 3.014284523 | 0.883616782 |
| μ [Debye] | 4.141092703 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -959.99084858 | Eh |
| Dispersion correction | -0.00361357 | Eh |
| Final Single Point Energy | -959.96413364 | Eh |
| Nuclear Repulsion | 553.4782913 | Eh |
Report data
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