GENERAL INFO
| Title: | S_9_R_1_9_R_1_9_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487773 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3FS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.513321 |
| S2 | C3 | 1.651986 |
| C3 | H5 | 1.154253 |
| C3 | H6 | 1.104850 |
| C3 | H4 | 1.153022 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -536.35164021 | Eh |
| Nuclear Repulsion | 117.34409912 | Eh |
| Electronic Energy | -653.69573933 | Eh |
| One Electron Energy | -954.40860728 | Eh |
| Two Electron Energy | 300.71286795 | Eh |
| Potential Energy | -1071.96484334 | Eh |
| Kinetic Energy | 535.61320313 | Eh |
| Virial Ratio | 2.00137868 | |
| MP2 Energy | -536.66627373 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.01659 | 3.88851 | -2.12807 |
| y | -0.41239 | 0.72367 | 0.31128 |
| z | -0.26297 | 0.16061 | -0.10236 |
| μ [Debye] | 5.47288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -536.35164021 | Eh |
| Dispersion correction | -0.00231506 | Eh |
| Final Single Point Energy | -536.66858879 | Eh |
| Nuclear Repulsion | 117.34409912 | Eh |
| MP2 Energy | -536.66627373 | Eh |
Report data
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