GENERAL INFO
| Title: | CH4_B2PLYP_def2-QZVP_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471477 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH4 |
| Calculation type: | Single point |
| Method: | DFT ( B2PLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.086541 |
| C1 | H2 | 1.086604 |
| C1 | H3 | 1.086624 |
| C1 | H5 | 1.086691 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.42606542 | Eh |
| Nuclear Repulsion | 13.47724537 | Eh |
| Electronic Energy | -53.90331079 | Eh |
| One Electron Energy | -79.89416630 | Eh |
| Two Electron Energy | 25.99085551 | Eh |
| Potential Energy | -80.69353205 | Eh |
| Kinetic Energy | 40.26746663 | Eh |
| Virial Ratio | 2.00393863 | |
| MP2 Energy | -40.50021948 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00015 | 0.00033 | 0.00018 |
| y | 0.00003 | -0.00007 | -0.00004 |
| z | -0.00043 | 0.00052 | 0.00009 |
| μ [Debye] | 0.00052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.42606542 | Eh |
| Final Single Point Energy | -40.50021948 | Eh |
| Nuclear Repulsion | 13.47724537 | Eh |
| MP2 Energy | -40.50021948 | Eh |
Report data
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