GENERAL INFO
| Title: | geometry_CH4_MP2_cc-pVtz_cc-pVtz_C_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471678 |
| 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 | 1.082401 |
| C1 | H2 | 1.082415 |
| C1 | H3 | 1.082363 |
| C1 | H5 | 1.082328 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.21330808 | Eh |
| Nuclear Repulsion | 13.40833246 | Eh |
| Electronic Energy | -53.62164054 | Eh |
| One Electron Energy | -79.67980771 | Eh |
| Two Electron Energy | 26.05816717 | Eh |
| Potential Energy | -80.34980168 | Eh |
| Kinetic Energy | 40.13649360 | Eh |
| Virial Ratio | 2.00191383 | |
| MP2 Energy | -40.42810141 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MP2 RELAXED
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00016 | -0.00007 | 0.00010 |
| y | -0.00002 | 0.00014 | 0.00012 |
| z | 0.00007 | -0.00016 | -0.00009 |
| μ [Debye] | 0.00046 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.21330808 | Eh |
| Final Single Point Energy | -40.42810241 | Eh |
| Nuclear Repulsion | 13.40833246 | Eh |
| MP2 Energy | -40.42810141 | Eh |
Report data
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