GENERAL INFO
| Title: | C_DLPNO-CCSD(T)_CBS_TQ__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/468735 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -37.69181115 | Eh |
| Nuclear Repulsion | 0.00000000 | Eh |
| Electronic Energy | -37.69181115 | Eh |
| One Electron Energy | -50.44419352 | Eh |
| Two Electron Energy | 12.75238238 | Eh |
| Potential Energy | -75.37532787 | Eh |
| Kinetic Energy | 37.68351673 | Eh |
| Virial Ratio | 2.00022011 | |
| DLPNO-CCSD(T) CCSD Energy | -37.8097134 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -37.81243863 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | -0.00000 | -0.00000 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.00000 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -37.69181115 | Eh |
| Final Single Point Energy | -37.82709186 | Eh |
| Nuclear Repulsion | 0 | Eh |
| <S^2> | 2.01 | (expected value: 2) |
| DLPNO-CCSD(T) CCSD Energy | -37.8097134 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -37.81243863 |
| SCF | MDCI corr. | Total | |
|---|---|---|---|
| Energy with basis aug-cc-pVTZ | -37.686715396 | -0.104218067 | -37.790933463 |
| Energy with basis aug-cc-pVQZ | -37.688196572 | -0.124242057 | -37.812438629 |
| Extrapolated CBS energy (3/4) | -37.688594931 | -0.138496924 | -37.827091855 |
Report data
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