GENERAL INFO
| Title: | MeOH_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216781 |
| Program: | Orca 5.0.1 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | CH4O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) TightPNO |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O5 | 1.411799 |
| C1 | H4 | 1.094921 |
| C1 | H3 | 1.094921 |
| C1 | H2 | 1.088635 |
| O5 | H6 | 0.955493 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -115.09522773 | Eh |
| Nuclear Repulsion | 40.45582807 | Eh |
| Electronic Energy | -155.55105581 | Eh |
| One Electron Energy | -237.17326084 | Eh |
| Two Electron Energy | 81.62220503 | Eh |
| Potential Energy | -230.07653992 | Eh |
| Kinetic Energy | 114.98131219 | Eh |
| Virial Ratio | 2.00099073 | |
| DLPNO-CCSD(T) CCSD Energy | -115.54110576 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -115.55517066 | |
| T1 diagnostic | 0.008559783 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.15029 | -1.76067 | 0.38962 |
| y | 0.73036 | -0.14961 | 0.58075 |
| z | -0.00001 | 0.00001 | 0.00000 |
| μ [Debye] | 1.77758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -115.09522773 | Eh |
| Final Single Point Energy | -115.55517066 | |
| Nuclear Repulsion | 40.45582807 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -115.54110576 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -115.55517066 |
Report data
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