GENERAL INFO
| Title: | geometry_CH4_MP2_def2-SVP__opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469912 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH4 |
| Calculation type: | Geometry optimization |
| Method: | MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.094294 |
| C1 | H2 | 1.094351 |
| C1 | H3 | 1.094305 |
| C1 | H5 | 1.094235 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.16928649 | Eh |
| Nuclear Repulsion | 13.40833246 | Eh |
| Electronic Energy | -53.57761895 | Eh |
| One Electron Energy | -79.58655529 | Eh |
| Two Electron Energy | 26.00893634 | Eh |
| Potential Energy | -80.02547915 | Eh |
| Kinetic Energy | 39.85619266 | Eh |
| Virial Ratio | 2.00785559 | |
| MP2 Energy | -40.33409906 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MP2 RELAXED
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00005 | -0.00026 | -0.00031 |
| y | 0.00001 | -0.00012 | -0.00012 |
| z | -0.00004 | -0.00010 | -0.00014 |
| μ [Debye] | 0.00092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.16928649 | Eh |
| Final Single Point Energy | -40.33410051 | Eh |
| Nuclear Repulsion | 13.40833246 | Eh |
| MP2 Energy | -40.33409906 | Eh |
Report data
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