GENERAL INFO
| Title: | geometry_CH4_MP2_DEF2-QZVPP__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469555 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH4 |
| Calculation type: | Single point |
| Method: | CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.081718 |
| C1 | H2 | 1.081714 |
| C1 | H3 | 1.081744 |
| C1 | H5 | 1.081732 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.21634618 | Eh |
| Nuclear Repulsion | 13.53814431 | Eh |
| Electronic Energy | -53.75449049 | Eh |
| One Electron Energy | -79.93221915 | Eh |
| Two Electron Energy | 26.17772865 | Eh |
| Potential Energy | -80.42792525 | Eh |
| Kinetic Energy | 40.21157906 | Eh |
| Virial Ratio | 2.00011855 | |
| CCSD Energy | -40.47522695 | Eh |
| CCSD(T) Energy | -40.48247322 | Eh |
| T1 diagnostic | 0.007636146 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00014 | -0.00011 | 0.00003 |
| y | -0.00000 | -0.00000 | -0.00001 |
| z | 0.00003 | -0.00003 | 0.00001 |
| μ [Debye] | 0.00009 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.21634618 | Eh |
| Final Single Point Energy | -40.48247323 | Eh |
| Nuclear Repulsion | 13.53814431 | Eh |
| CCSD Energy | -40.47522695 | Eh |
| CCSD(T) Energy | -40.48247322 | Eh |
Report data
This HTML file
