GENERAL INFO
| Title: | S_9_P_1_9_F_1_P_1_9_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487763 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH3F2S |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
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 | 1.091617 |
| C4 | H6 | 1.093446 |
| C4 | H5 | 1.092566 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -636.52189608 | Eh |
| Nuclear Repulsion | 197.00794441 | Eh |
| Electronic Energy | -833.52984049 | Eh |
| One Electron Energy | -1259.99752862 | Eh |
| Two Electron Energy | 426.46768813 | Eh |
| Potential Energy | -1270.89685968 | Eh |
| Kinetic Energy | 634.37496360 | Eh |
| Virial Ratio | 2.00338433 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.62979 | 5.26909 | -1.36070 |
| y | -0.41005 | 0.32565 | -0.08440 |
| z | 0.21460 | -0.61891 | -0.40432 |
| μ [Debye] | 3.61445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -636.52189608 | Eh |
| Dispersion correction | -0.00216452 | Eh |
| Final Single Point Energy | -636.50986602 | Eh |
| Nuclear Repulsion | 197.00794441 | Eh |
Report data
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