GENERAL INFO
| Title: | CH3_DLPNO-CCSD(T)_CBS_TQ__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469025 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH3 |
| Calculation type: | Single point |
| Method: | DLPNO-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 | -49.27510035 | Eh |
| One Electron Energy | -71.61490935 | Eh |
| Two Electron Energy | 22.33980900 | Eh |
| Potential Energy | -79.11104858 | Eh |
| Kinetic Energy | 39.53302668 | Eh |
| Virial Ratio | 2.00113817 | |
| DLPNO-CCSD(T) CCSD Energy | -39.79745762 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -39.80299646 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00109 | -0.00085 | 0.00023 |
| y | -0.00106 | 0.00057 | -0.00049 |
| z | -0.00070 | 0.00055 | -0.00015 |
| μ [Debye] | 0.00142 |
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 | -39.81711934 | Eh |
| Nuclear Repulsion | 9.69707844 | Eh |
| <S^2> | 0.762 | (expected value: 0.75) |
| DLPNO-CCSD(T) CCSD Energy | -39.79745762 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -39.80299646 |
| SCF | MDCI corr. | Total | |
|---|---|---|---|
| Energy with basis aug-cc-pVTZ | -39.573456988 | -0.208208917 | -39.781665905 |
| Energy with basis aug-cc-pVQZ | -39.575854871 | -0.227141594 | -39.802996465 |
| Extrapolated CBS energy (3/4) | -39.576499776 | -0.240619568 | -39.817119344 |
Report data
This HTML file
