GENERAL INFO
| Title: | CH_DLPNO-CCSD(T)_aug-cc-pVTZ__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469810 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.120554 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.28212440 | Eh |
| Nuclear Repulsion | 2.83347642 | Eh |
| Electronic Energy | -41.11560082 | Eh |
| One Electron Energy | -56.60055728 | Eh |
| Two Electron Energy | 15.48495646 | Eh |
| Potential Energy | -76.52675208 | Eh |
| Kinetic Energy | 38.24462768 | Eh |
| Virial Ratio | 2.00098044 | |
| DLPNO-CCSD(T) CCSD Energy | -38.42251721 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -38.42621775 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.21789 | 0.07794 | -0.13995 |
| y | 0.37883 | -0.13550 | 0.24333 |
| z | -0.86584 | 0.30970 | -0.55615 |
| μ [Debye] | 1.58347 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.2821244 | Eh |
| Final Single Point Energy | -38.42621775 | Eh |
| Nuclear Repulsion | 2.83347642 | Eh |
| <S^2> | 0.76 | (expected value: 0.75) |
| DLPNO-CCSD(T) CCSD Energy | -38.42251721 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -38.42621775 |
Report data
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