GENERAL INFO
| Title: | CH_c-2_m2_53350274_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471797 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.231017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.00403214 | Eh |
| Nuclear Repulsion | 2.83348254 | Eh |
| Electronic Energy | -40.83751468 | Eh |
| One Electron Energy | -61.69403332 | Eh |
| Two Electron Energy | 20.85651864 | Eh |
| Potential Energy | -76.34509203 | Eh |
| Kinetic Energy | 38.34105989 | Eh |
| Virial Ratio | 1.99120974 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.06549 | 0.86403 | -0.20146 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 0.51208 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.00403214 | Eh |
| Dispersion correction | -0.00013994 | Eh |
| Final Single Point Energy | -38.007475 | Eh |
| Nuclear Repulsion | 2.83348254 | Eh |
| <S^2> | 0.752 | (expected value: 0.75) |
Report data
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