GENERAL INFO
| Title: | CH3_c-1_m1_53350288_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471770 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.110437 |
| C1 | H4 | 1.110276 |
| C1 | H3 | 1.110477 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -39.65762610 | Eh |
| Nuclear Repulsion | 10.38660854 | Eh |
| Electronic Energy | -50.04423464 | Eh |
| One Electron Energy | -76.02472736 | Eh |
| Two Electron Energy | 25.98049272 | Eh |
| Potential Energy | -79.50874489 | Eh |
| Kinetic Energy | 39.85111879 | Eh |
| Virial Ratio | 1.99514461 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.35846 | -0.10724 | 0.25122 |
| y | -0.95907 | 0.28666 | -0.67240 |
| z | -0.24868 | 0.07393 | -0.17475 |
| μ [Debye] | 1.87779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -39.6576261 | Eh |
| Dispersion correction | -0.00048407 | Eh |
| Final Single Point Energy | -39.70861085 | Eh |
| Nuclear Repulsion | 10.38660854 | Eh |
Report data
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