GENERAL INFO
| Title: | CH_c-1_m3_53350273_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471793 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH |
| Calculation type: | Single point |
| Method: | CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.154594 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.29926004 | Eh |
| Nuclear Repulsion | 2.74993913 | Eh |
| Electronic Energy | -41.04919917 | Eh |
| One Electron Energy | -58.79157084 | Eh |
| Two Electron Energy | 17.74237167 | Eh |
| Potential Energy | -76.56775620 | Eh |
| Kinetic Energy | 38.26849616 | Eh |
| Virial Ratio | 2.00080390 | |
| CCSD Energy | -38.48253843 | Eh |
| T1 diagnostic | 0.020067642 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.99934 | 0.51272 | -0.48663 |
| y | 0.00000 | 0.00000 | 0.00000 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 1.23691 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.29926004 | Eh |
| Final Single Point Energy | -38.48959835 | Eh |
| Nuclear Repulsion | 2.74993913 | Eh |
| <S^2> | 2.024 | (expected value: 2) |
| CCSD Energy | -38.48253843 | Eh |
Report data
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