GENERAL INFO
| Title: | geometry_CH_CCSDT_cc-pVtz_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471687 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH |
| Calculation type: | Geometry optimization |
| Method: | CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.122292 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.28150906 | Eh |
| Nuclear Repulsion | 2.86816915 | Eh |
| Electronic Energy | -41.14967821 | Eh |
| One Electron Energy | -56.67950414 | Eh |
| Two Electron Energy | 15.52982593 | Eh |
| Potential Energy | -76.55726605 | Eh |
| Kinetic Energy | 38.27575699 | Eh |
| Virial Ratio | 2.00015028 | |
| CCSD Energy | -38.40714238 | Eh |
| T1 diagnostic | 0.010662797 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.97139 | 0.40626 | -0.56513 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 1.43644 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.28150906 | Eh |
| Final Single Point Energy | -38.41043 | Eh |
| Nuclear Repulsion | 2.86816915 | Eh |
| <S^2> | 0.759 | (expected value: 0.75) |
| CCSD Energy | -38.40714238 | Eh |
Report data
This HTML file
