GENERAL INFO
| Title: | geometry_CH2_MP2_cc-pVtz_cc-pVtz_C__opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469472 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH2 |
| Calculation type: | Geometry optimization |
| Method: | MP2 |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.068723 |
| C1 | H3 | 1.068730 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.93713345 | Eh |
| Nuclear Repulsion | 6.17793459 | Eh |
| Electronic Energy | -45.11506804 | Eh |
| One Electron Energy | -63.95920636 | Eh |
| Two Electron Energy | 18.84413832 | Eh |
| Potential Energy | -77.84466102 | Eh |
| Kinetic Energy | 38.90752756 | Eh |
| Virial Ratio | 2.00076093 | |
| MP2 Energy | -39.06892012 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MP2 RELAXED
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.23880 | -0.15459 | 0.08421 |
| y | 0.17250 | -0.11159 | 0.06091 |
| z | -0.61520 | 0.39841 | -0.21679 |
| μ [Debye] | 0.61108 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.93713345 | Eh |
| Final Single Point Energy | -39.06915555 | Eh |
| Nuclear Repulsion | 6.17793459 | Eh |
| <S^2> | 2.016 | (expected value: 2) |
| MP2 Energy | -39.06892012 | Eh |
Report data
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