GENERAL INFO
| Title: | CH4_revDSD-PBEP86_2021_def2-QZVP__opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469757 |
| 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 | 1.086617 |
| C1 | H2 | 1.086604 |
| C1 | H3 | 1.086590 |
| C1 | H5 | 1.086615 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.42712165214622 | Eh |
| Nuclear Repulsion | 13.47731734195512 | Eh |
| Electronic Energy | -53.90443899410134 | Eh |
| One Electron Energy | -79.89126002914678 | Eh |
| Two Electron Energy | 25.98682103504544 | Eh |
| Potential Energy | -80.50797098035608 | Eh |
| Kinetic Energy | 40.08084932820985 | Eh |
| Virial Ratio | 2.00863934596547 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000007913 | -0.000000482 | -0.000008395 |
| y | -0.000181909 | 0.000150485 | -0.000031424 |
| z | -0.000085222 | 0.000051644 | -0.000033577 |
| μ [Debye] | 0.000118824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.42712165 | Eh |
| Dispersion correction | -0.00068278 | Eh |
| Final Single Point Energy | -40.42662776 | Eh |
| Nuclear Repulsion | 13.47731734 | Eh |
Report data
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