GENERAL INFO
| Title: | CH2_c-2_m1_53350283_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471761 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.187745 |
| C1 | H3 | 1.188085 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.63366810 | Eh |
| Nuclear Repulsion | 6.17793459 | Eh |
| Electronic Energy | -44.81160269 | Eh |
| One Electron Energy | -69.45174624 | Eh |
| Two Electron Energy | 24.64014355 | Eh |
| Potential Energy | -77.56387549 | Eh |
| Kinetic Energy | 38.93020739 | Eh |
| Virial Ratio | 1.99238280 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.44861 | -0.29752 | 0.15109 |
| y | 0.32447 | -0.21566 | 0.10880 |
| z | -1.15714 | 0.76907 | -0.38808 |
| μ [Debye] | 1.09407 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -38.6336681 | Eh |
| Dispersion correction | -0.00028573 | Eh |
| Final Single Point Energy | -38.67073846 | Eh |
| Nuclear Repulsion | 6.17793459 | Eh |
Report data
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