GENERAL INFO
| Title: | /SCF3H/SCF3H-sp SCF3H_sp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5892 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | CHF3S |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T1) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C2 | 1.808733 |
| S1 | H6 | 1.350806 |
| C2 | F5 | 1.327804 |
| C2 | F4 | 1.330449 |
| C2 | F3 | 1.330443 |
Solvation input
| CPCM Dielectric | -0.00313837779894Eh |
Parameters: |
|
| Epsilon | 2.3870 |
| Refrac | 1.4961 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -734.46011166640471 | Eh |
| Nuclear Repulsion | 252.78178824463438 | Eh |
| Electronic Energy | -987.23876153324022 | Eh |
| One Electron Energy | -1522.10010327650389 | Eh |
| Two Electron Energy | 534.86134174326367 | Eh |
| Potential Energy | -1468.67025334251866 | Eh |
| Kinetic Energy | 734.21014167611406 | Eh |
| Virial Ratio | 2.00034046109704 | |
| DLPNO-CCSD(T1) CCSD Energy | -735.5499649 | Eh |
| T1 diagnostic | 0.011221032 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -734.46011167 | Eh |
| CPCM Dielectric | -0.00313838 | Eh |
| Nuclear Repulsion | 252.78178824 | Eh |
| DLPNO-CCSD(T1) CCSD Energy | -735.5499649 | Eh |
Report data
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