GENERAL INFO
| Title: | S_3_P_1_3_F_1_P_1_3_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487668 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | C2H6FS |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H5 | 1.089632 |
| C1 | S2 | 1.781299 |
| C1 | H7 | 1.088512 |
| C1 | H6 | 1.091474 |
| S2 | F3 | 1.584145 |
| S2 | C4 | 1.781787 |
| C4 | H9 | 1.089420 |
| C4 | H8 | 1.088589 |
| C4 | H10 | 1.092038 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -576.85900524 | Eh |
| Nuclear Repulsion | 191.55946015 | Eh |
| Electronic Energy | -768.41846539 | Eh |
| One Electron Energy | -1164.98546584 | Eh |
| Two Electron Energy | 396.56700045 | Eh |
| Potential Energy | -1152.90799471 | Eh |
| Kinetic Energy | 576.04898947 | Eh |
| Virial Ratio | 2.00140616 | |
| MP2 Energy | -577.27033878 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.23912 | -0.22232 | 0.01679 |
| y | -6.99890 | 5.72579 | -1.27311 |
| z | -1.26859 | 0.68099 | -0.58760 |
| μ [Debye] | 3.56429 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -576.85900524 | Eh |
| Dispersion correction | -0.00480009 | Eh |
| Final Single Point Energy | -577.27513887 | Eh |
| Nuclear Repulsion | 191.55946015 | Eh |
| MP2 Energy | -577.27033878 | Eh |
Report data
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