GENERAL INFO
| Title: | geometry_CH2_MP2_DEF2-QZVPP__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469887 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH2 |
| Calculation type: | Single point |
| Method: | CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.070139 |
| C1 | H3 | 1.070084 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.94041120 | Eh |
| Nuclear Repulsion | 6.20339234 | Eh |
| Electronic Energy | -45.14380354 | Eh |
| One Electron Energy | -64.00088943 | Eh |
| Two Electron Energy | 18.85708589 | Eh |
| Potential Energy | -77.87488449 | Eh |
| Kinetic Energy | 38.93447329 | Eh |
| Virial Ratio | 2.00015251 | |
| CCSD Energy | -39.11257926 | Eh |
| T1 diagnostic | 0.010059474 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.23864 | -0.15577 | 0.08286 |
| y | 0.17235 | -0.11249 | 0.05986 |
| z | -0.61464 | 0.40117 | -0.21346 |
| μ [Debye] | 0.60158 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.9404112 | Eh |
| Final Single Point Energy | -39.11670281 | Eh |
| Nuclear Repulsion | 6.20339234 | Eh |
| <S^2> | 2.016 | (expected value: 2) |
| CCSD Energy | -39.11257926 | Eh |
Report data
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