GENERAL INFO
| Title: | CH3_CCSD(T)_CBS_TQ__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/468995 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH3 |
| Calculation type: | Single point |
| Method: | CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.076786 |
| C1 | H4 | 1.076838 |
| C1 | H3 | 1.076757 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -39.57802190 | Eh |
| Nuclear Repulsion | 9.69707844 | Eh |
| Electronic Energy | -49.27510034 | Eh |
| One Electron Energy | -71.61490933 | Eh |
| Two Electron Energy | 22.33980900 | Eh |
| Potential Energy | -79.11104858 | Eh |
| Kinetic Energy | 39.53302667 | Eh |
| Virial Ratio | 2.00113817 | |
| CCSD Energy | -39.79748066 | Eh |
| T1 diagnostic | 0.007965786 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00109 | -0.00085 | 0.00024 |
| y | -0.00106 | 0.00060 | -0.00046 |
| z | -0.00070 | 0.00054 | -0.00015 |
| μ [Debye] | 0.00138 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -39.5780219 | Eh |
| Final Single Point Energy | -39.81723094 | Eh |
| Nuclear Repulsion | 9.69707844 | Eh |
| <S^2> | 0.762 | (expected value: 0.75) |
| CCSD Energy | -39.79748066 | Eh |
| SCF | MDCI corr. | Total | |
|---|---|---|---|
| Energy with basis aug-cc-pVTZ | -39.578020831 | -0.203735955 | -39.781756786 |
| Energy with basis aug-cc-pVQZ | -39.580449700 | -0.222657766 | -39.803107466 |
| Extrapolated CBS energy (3/4) | -39.581102939 | -0.236128003 | -39.817230942 |
Report data
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