GENERAL INFO
| Title: | S_9_P_1_9_F_P_1_9_F_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487767 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F3S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | S2 | 1.686172 |
| S2 | F3 | 1.694156 |
| S2 | F4 | 1.599176 |
| S2 | C5 | 1.796891 |
| C5 | H7 | 1.083148 |
| C5 | H8 | 1.088553 |
| C5 | H6 | 1.087103 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -736.69220588 | Eh |
| Nuclear Repulsion | 286.01024723 | Eh |
| Electronic Energy | -1022.70245311 | Eh |
| One Electron Energy | -1589.79524358 | Eh |
| Two Electron Energy | 567.09279047 | Eh |
| Potential Energy | -1472.33391571 | Eh |
| Kinetic Energy | 735.64170983 | Eh |
| Virial Ratio | 2.00142800 | |
| MP2 Energy | -737.30001226 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.40607 | 5.37559 | -1.03048 |
| y | -1.01849 | 0.72440 | -0.29408 |
| z | -0.56301 | 0.43684 | -0.12617 |
| μ [Debye] | 2.74266 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -736.69220588 | Eh |
| Dispersion correction | -0.00363553 | Eh |
| Final Single Point Energy | -737.30364778 | Eh |
| Nuclear Repulsion | 286.01024723 | Eh |
| MP2 Energy | -737.30001226 | Eh |
Report data
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