GENERAL INFO
| Title: | CH_DLPNO-CCSD(T)_CBS_TQ__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469304 |
| 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 | 1.120551 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.28212472 | Eh |
| Nuclear Repulsion | 2.83348251 | Eh |
| Electronic Energy | -41.11560724 | Eh |
| One Electron Energy | -56.60056880 | Eh |
| Two Electron Energy | 15.48496156 | Eh |
| Potential Energy | -76.52675569 | Eh |
| Kinetic Energy | 38.24463097 | Eh |
| Virial Ratio | 2.00098037 | |
| DLPNO-CCSD(T) CCSD Energy | -38.44217674 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -38.44628421 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.96988 | 0.34822 | -0.62166 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 1.58013 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.28212472 | Eh |
| Final Single Point Energy | -38.45977849 | Eh |
| Nuclear Repulsion | 2.83348251 | Eh |
| <S^2> | 0.76 | (expected value: 0.75) |
| DLPNO-CCSD(T) CCSD Energy | -38.44217674 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -38.44628421 |
| SCF | MDCI corr. | Total | |
|---|---|---|---|
| Energy with basis aug-cc-pVTZ | -38.277570774 | -0.148647002 | -38.426217776 |
| Energy with basis aug-cc-pVQZ | -38.279356114 | -0.166928097 | -38.446284211 |
| Extrapolated CBS energy (3/4) | -38.279836278 | -0.179942216 | -38.459778494 |
Report data
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