GENERAL INFO
| Title: | S_2_R_1_2_R_1_2_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487545 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4S |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C2 | 1.633363 |
| S1 | H3 | 1.374259 |
| C2 | H5 | 1.189773 |
| C2 | H4 | 1.094806 |
| C2 | H6 | 1.189874 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -437.28128104 | Eh |
| Nuclear Repulsion | 59.10857407 | Eh |
| Electronic Energy | -496.38985511 | Eh |
| One Electron Energy | -704.93793506 | Eh |
| Two Electron Energy | 208.54807996 | Eh |
| Potential Energy | -874.12155380 | Eh |
| Kinetic Energy | 436.84027276 | Eh |
| Virial Ratio | 2.00100954 | |
| MP2 Energy | -437.46369992 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.20890 | 2.00335 | -1.20555 |
| y | 1.65013 | -1.20695 | 0.44319 |
| z | -1.12744 | 0.80626 | -0.32118 |
| μ [Debye] | 3.36529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -437.28128104 | Eh |
| Dispersion correction | -0.00214017 | Eh |
| Final Single Point Energy | -437.46584009 | Eh |
| Nuclear Repulsion | 59.10857407 | Eh |
| MP2 Energy | -437.46369992 | Eh |
Report data
This HTML file
