GENERAL INFO
| Title: | CH2_CCSDT_aug-cc-pVTZ_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471345 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH2 |
| Calculation type: | Single point |
| Method: | 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 | 6.17176836 | Eh |
| Electronic Energy | -45.10992831 | Eh |
| One Electron Energy | -63.93687828 | Eh |
| Two Electron Energy | 18.82694998 | Eh |
| Potential Energy | -77.84080411 | Eh |
| Kinetic Energy | 38.90264417 | Eh |
| Virial Ratio | 2.00091294 | |
| CCSD Energy | -39.09308929 | Eh |
| T1 diagnostic | 0.009976729 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.23904 | -0.15655 | 0.08249 |
| y | 0.17261 | -0.11303 | 0.05958 |
| z | -0.61557 | 0.40309 | -0.21248 |
| μ [Debye] | 0.59882 |
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 | -39.09681892 | Eh |
| Nuclear Repulsion | 6.17176836 | Eh |
| <S^2> | 2.016 | (expected value: 2) |
| CCSD Energy | -39.09308929 | Eh |
Report data
This HTML file
