GENERAL INFO
| Title: | CH4_revDSD-PBEP86-D3BJ_2021_def2-QZVP__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469762 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH4 |
| Calculation type: | Single point |
| Method: | DFT ( revDSD-PBEP86/2021 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.086615 |
| C1 | H2 | 1.086604 |
| C1 | H3 | 1.086590 |
| C1 | H5 | 1.086616 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.33790234832504 | Eh |
| Nuclear Repulsion | 13.47735032540294 | Eh |
| Electronic Energy | -53.81523215489482 | Eh |
| One Electron Energy | -79.86530550311950 | Eh |
| Two Electron Energy | 26.05007334822469 | Eh |
| Potential Energy | -80.55054949960821 | Eh |
| Kinetic Energy | 40.21264715128316 | Eh |
| Virial Ratio | 2.00311482098084 | |
| MP2 Energy | -40.46607182 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000007916 | 0.000244140 | 0.000236224 |
| y | -0.000181905 | 0.000127258 | -0.000054647 |
| z | -0.000085214 | 0.000217742 | 0.000132528 |
| μ [Debye] | 0.000702345 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.33790235 | Eh |
| Dispersion correction | -0.00084192 | Eh |
| Final Single Point Energy | -40.46691374 | Eh |
| Nuclear Repulsion | 13.47735033 | Eh |
| MP2 Energy | -40.46607182 | Eh |
Report data
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