GENERAL INFO
| Title: | CH4_revDSD-PBEP86-D4_2021_def2-QZVP__opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469763 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH4 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.086618 |
| C1 | H2 | 1.086608 |
| C1 | H3 | 1.086595 |
| C1 | H5 | 1.086616 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.42706748331370 | Eh |
| Nuclear Repulsion | 13.40833245937109 | Eh |
| Electronic Energy | -53.83539994268479 | Eh |
| One Electron Energy | -79.76158745975555 | Eh |
| Two Electron Energy | 25.92618751707076 | Eh |
| Potential Energy | -80.47830069080774 | Eh |
| Kinetic Energy | 40.05123320749405 | Eh |
| Virial Ratio | 2.00938383779277 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000008593 | 0.000000020 | -0.000008573 |
| y | -0.000152585 | 0.000127613 | -0.000024973 |
| z | -0.000071574 | 0.000041027 | -0.000030547 |
| μ [Debye] | 0.000102628 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.42706748 | Eh |
| Dispersion correction | -0.00068278 | Eh |
| Final Single Point Energy | -40.42662776 | Eh |
| Nuclear Repulsion | 13.40833246 | Eh |
Report data
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