GENERAL INFO
| Title: | /SCF3H/SCF3H-opt SCF3H_opt |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5893 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | CHF3S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C2 | 1.808740 |
| S1 | H6 | 1.350802 |
| C2 | F5 | 1.327805 |
| C2 | F4 | 1.330444 |
| C2 | F3 | 1.330439 |
Solvation input
| CPCM Dielectric | -0.00268069554531Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -735.58050465887163 | Eh |
| Nuclear Repulsion | 251.73190589023997 | Eh |
| Electronic Energy | -987.30976455399093 | Eh |
| One Electron Energy | -1519.63906031990814 | Eh |
| Two Electron Energy | 532.32929576591721 | Eh |
| Potential Energy | -1468.69485874532256 | Eh |
| Kinetic Energy | 733.11435408645093 | Eh |
| Virial Ratio | 2.00336393709750 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -735.58050466 | Eh |
| CPCM Dielectric | -0.0026807 | Eh |
| Nuclear Repulsion | 251.73190589 | Eh |
| Zero point vibrational energy | 0.02382278 | Eh |
Report data
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