GENERAL INFO
| Title: | geometry_CH3_MP2_cc-pVtz_cc-pVtz_C__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469896 |
| 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 | 1.070692 |
| C1 | H4 | 1.070773 |
| C1 | H3 | 1.070637 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -39.58053500 | Eh |
| Nuclear Repulsion | 9.75226109 | Eh |
| Electronic Energy | -49.33279608 | Eh |
| One Electron Energy | -71.72387362 | Eh |
| Two Electron Energy | 22.39107753 | Eh |
| Potential Energy | -79.15715477 | Eh |
| Kinetic Energy | 39.57661977 | Eh |
| Virial Ratio | 2.00009893 | |
| CCSD Energy | -39.79746155 | Eh |
| T1 diagnostic | 0.007849309 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00069 | -0.00059 | 0.00010 |
| y | 0.00009 | -0.00016 | -0.00007 |
| z | -0.00073 | 0.00065 | -0.00008 |
| μ [Debye] | 0.00037 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -39.580535 | Eh |
| Final Single Point Energy | -39.80305413 | Eh |
| Nuclear Repulsion | 9.75226109 | Eh |
| <S^2> | 0.761 | (expected value: 0.75) |
| CCSD Energy | -39.79746155 | Eh |
Report data
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