GENERAL INFO
| Title: | geometry_mp2_ch4_CCSD(T)_def2-TZVP__opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469941 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH4 |
| Calculation type: | Geometry optimization |
| Method: | CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H4 | 1.091153 |
| C1 | H2 | 1.091156 |
| C1 | H3 | 1.091155 |
| C1 | H5 | 1.091144 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.21296112 | Eh |
| Nuclear Repulsion | 13.40833246 | Eh |
| Electronic Energy | -53.62129358 | Eh |
| One Electron Energy | -79.67822918 | Eh |
| Two Electron Energy | 26.05693560 | Eh |
| Potential Energy | -80.35971494 | Eh |
| Kinetic Energy | 40.14675383 | Eh |
| Virial Ratio | 2.00164913 | |
| CCSD Energy | -40.42229176 | Eh |
| CCSD(T) Energy | -40.427996 | Eh |
| T1 diagnostic | 0.007747971 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00002 | -0.00002 | 0.00000 |
| y | 0.00001 | 0.00002 | 0.00004 |
| z | 0.00002 | -0.00000 | 0.00002 |
| μ [Debye] | 0.00010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.21296112 | Eh |
| Final Single Point Energy | -40.427996 | Eh |
| Nuclear Repulsion | 13.40833246 | Eh |
| CCSD Energy | -40.42229176 | Eh |
| CCSD(T) Energy | -40.427996 | Eh |
Report data
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