GENERAL INFO
| Title: | CH2_DLPNO-CCSDT_CBSTQ_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471360 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH2 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 3 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.075609 |
| C1 | H3 | 1.075518 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.93815994 | Eh |
| Nuclear Repulsion | 6.17176837 | Eh |
| Electronic Energy | -45.10992831 | Eh |
| One Electron Energy | -63.93687829 | Eh |
| Two Electron Energy | 18.82694998 | Eh |
| Potential Energy | -77.84080411 | Eh |
| Kinetic Energy | 38.90264417 | Eh |
| Virial Ratio | 2.00091294 | |
| DLPNO-CCSD(T) CCSD Energy | -39.11252204 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -39.1166346 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.23904 | -0.15952 | 0.07952 |
| y | 0.17261 | -0.11517 | 0.05744 |
| z | -0.61557 | 0.41072 | -0.20485 |
| μ [Debye] | 0.57730 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.93815994 | Eh |
| Final Single Point Energy | -39.12990079 | Eh |
| Nuclear Repulsion | 6.17176837 | Eh |
| <S^2> | 2.016 | (expected value: 2) |
| DLPNO-CCSD(T) CCSD Energy | -39.11252204 | |
| DLPNO-CCSD(T) CCSD(T) Energy | -39.1166346 |
| SCF | MDCI corr. | Total | |
|---|---|---|---|
| Energy with basis aug-cc-pVTZ | -38.932409874 | -0.164252458 | -39.096662332 |
| Energy with basis aug-cc-pVQZ | -38.934558828 | -0.182075774 | -39.116634602 |
| Extrapolated CBS energy (3/4) | -38.935136784 | -0.194764005 | -39.129900789 |
Report data
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