GENERAL INFO
| Title: | CH2_PWPB95_def2-QZVP_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471375 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH2 |
| Calculation type: | Single point |
| Method: | DFT ( PWPB95 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.075609 |
| C1 | H3 | 1.075518 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -39.09946144 | Eh |
| Nuclear Repulsion | 6.17176838 | Eh |
| Electronic Energy | -45.27122982 | Eh |
| One Electron Energy | -63.99247667 | Eh |
| Two Electron Energy | 18.72124685 | Eh |
| Potential Energy | -78.08736105 | Eh |
| Kinetic Energy | 38.98789961 | Eh |
| Virial Ratio | 2.00286145 | |
| MP2 Energy | -39.13725527 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.23904 | -0.15433 | 0.08470 |
| y | 0.17261 | -0.11139 | 0.06122 |
| z | -0.61557 | 0.39728 | -0.21829 |
| μ [Debye] | 0.61515 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -39.09946144 | Eh |
| Final Single Point Energy | -39.13725527 | Eh |
| Nuclear Repulsion | 6.17176838 | Eh |
| <S^2> | 2.008 | (expected value: 2) |
| MP2 Energy | -39.13725527 | Eh |
Report data
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