GENERAL INFO
| Title: | MeOH_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261448 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | CH4O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O5 | 1.418580 |
| C1 | H4 | 1.096043 |
| C1 | H3 | 1.096035 |
| C1 | H2 | 1.089930 |
| O5 | H6 | 0.958072 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -115.09492410 | Eh |
| Nuclear Repulsion | 40.32715823 | Eh |
| Electronic Energy | -155.42208233 | Eh |
| One Electron Energy | -236.92771233 | Eh |
| Two Electron Energy | 81.50563000 | Eh |
| Potential Energy | -230.05326993 | Eh |
| Kinetic Energy | 114.95834583 | Eh |
| Virial Ratio | 2.00118807 | |
| DLPNO-CCSD(T) CCSD Energy | -115.54099458 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -115.55504821 | |
| T1 diagnostic | 0.008504978 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.54988 | 0.22496 | -0.32492 |
| y | 2.11574 | -1.74112 | 0.37463 |
| z | -0.63578 | 0.13240 | -0.50338 |
| μ [Debye] | 1.79607 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -115.0949241 | Eh |
| Final Single Point Energy | -115.55504821 | |
| Nuclear Repulsion | 40.32715823 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -115.54099458 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -115.55504821 |
Report data
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