GENERAL INFO
| Title: | S_9_P_1_9_F_1_P_1_9_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487764 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F2S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.558226 |
| S2 | F3 | 1.558759 |
| S2 | C4 | 1.761286 |
| C4 | H7 | 1.091618 |
| C4 | H6 | 1.093446 |
| C4 | H5 | 1.092566 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -636.72356055 | Eh |
| Nuclear Repulsion | 196.98044870 | Eh |
| Electronic Energy | -833.70400925 | Eh |
| One Electron Energy | -1260.56956026 | Eh |
| Two Electron Energy | 426.86555100 | Eh |
| Potential Energy | -1272.49280621 | Eh |
| Kinetic Energy | 635.76924566 | Eh |
| Virial Ratio | 2.00150104 | |
| MP2 Energy | -637.17496123 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.62979 | 5.18538 | -1.44441 |
| y | -0.41005 | 0.32045 | -0.08960 |
| z | 0.21460 | -0.66197 | -0.44737 |
| μ [Debye] | 3.85021 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -636.72356055 | Eh |
| Dispersion correction | -0.00294922 | Eh |
| Final Single Point Energy | -637.17791044 | Eh |
| Nuclear Repulsion | 196.9804487 | Eh |
| MP2 Energy | -637.17496123 | Eh |
Report data
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