GENERAL INFO
| Title: | CH4_M06-2X_6-311+Gdp_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471517 |
| Program: | Orca 5.0.4 - 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 | 1.086546 |
| C1 | H2 | 1.086602 |
| C1 | H3 | 1.086619 |
| C1 | H5 | 1.086685 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.42712212 | Eh |
| Nuclear Repulsion | 13.47731734 | Eh |
| Electronic Energy | -53.90443946 | Eh |
| One Electron Energy | -79.89122427 | Eh |
| Two Electron Energy | 25.98678480 | Eh |
| Potential Energy | -80.50793383 | Eh |
| Kinetic Energy | 40.08081171 | Eh |
| Virial Ratio | 2.00864030 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00010 | 0.00001 | -0.00009 |
| y | -0.00005 | 0.00002 | -0.00004 |
| z | -0.00033 | 0.00023 | -0.00010 |
| μ [Debye] | 0.00036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.42712212 | Eh |
| Dispersion correction | -0.00068278 | Eh |
| Final Single Point Energy | -40.42662822 | Eh |
| Nuclear Repulsion | 13.47731734 | Eh |
Report data
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