GENERAL INFO
| Title: | CH4_CCSD(T)_CBS_TQ__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469143 |
| 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 | 1.086541 |
| C1 | H2 | 1.086604 |
| C1 | H3 | 1.086624 |
| C1 | H5 | 1.086691 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -40.21364776 | Eh |
| Nuclear Repulsion | 13.47724537 | Eh |
| Electronic Energy | -53.69089313 | Eh |
| One Electron Energy | -79.81082098 | Eh |
| Two Electron Energy | 26.11992785 | Eh |
| Potential Energy | -80.38147973 | Eh |
| Kinetic Energy | 40.16783197 | Eh |
| Virial Ratio | 2.00114061 | |
| CCSD Energy | -40.47523634 | Eh |
| CCSD(T) Energy | -40.48251828 | Eh |
| T1 diagnostic | 0.007680958 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00015 | 0.00014 | -0.00001 |
| y | 0.00003 | -0.00004 | -0.00001 |
| z | -0.00043 | 0.00039 | -0.00004 |
| μ [Debye] | 0.00012 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -40.21364776 | Eh |
| Final Single Point Energy | -40.49713737 | Eh |
| Nuclear Repulsion | 13.47724537 | Eh |
| CCSD Energy | -40.47523634 | Eh |
| CCSD(T) Energy | -40.48251828 | Eh |
| SCF | MDCI corr. | Total | |
|---|---|---|---|
| Energy with basis aug-cc-pVTZ | -40.213647763 | -0.246698810 | -40.460346573 |
| Energy with basis aug-cc-pVQZ | -40.216277277 | -0.266241006 | -40.482518283 |
| Extrapolated CBS energy (3/4) | -40.216984479 | -0.280152890 | -40.497137369 |
Report data
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