GENERAL INFO
| Title: | CH_c0_m4_53166261_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471784 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH |
| Calculation type: | Single point |
| Method: | CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 4 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.083968 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.29138604 | Eh |
| Nuclear Repulsion | 2.92911074 | Eh |
| Electronic Energy | -41.22049678 | Eh |
| One Electron Energy | -56.83541381 | Eh |
| Two Electron Energy | 15.61491704 | Eh |
| Potential Energy | -76.56125911 | Eh |
| Kinetic Energy | 38.26987307 | Eh |
| Virial Ratio | 2.00056214 | |
| CCSD Energy | -38.41744715 | Eh |
| T1 diagnostic | 0.013650038 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.93822 | 0.67985 | -0.25836 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.65671 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.29138604 | Eh |
| Final Single Point Energy | -38.42031114 | Eh |
| Nuclear Repulsion | 2.92911074 | Eh |
| <S^2> | 3.754 | (expected value: 3.75) |
| CCSD Energy | -38.41744715 | Eh |
Report data
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