GENERAL INFO
| Title: | MeOH2_W_0_A_0_a_EHigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261501 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | CH5O |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O5 | 1.511984 |
| C1 | H4 | 1.086564 |
| C1 | H2 | 1.085583 |
| C1 | H3 | 1.085583 |
| O5 | H7 | 0.972528 |
| O5 | H6 | 0.972528 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -115.40212610 | Eh |
| Nuclear Repulsion | 45.81459035 | Eh |
| Electronic Energy | -161.21671645 | Eh |
| One Electron Energy | -242.37604066 | Eh |
| Two Electron Energy | 81.15932420 | Eh |
| Potential Energy | -230.65328710 | Eh |
| Kinetic Energy | 115.25116100 | Eh |
| Virial Ratio | 2.00130988 | |
| DLPNO-CCSD(T) CCSD Energy | -115.8431683 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -115.85607575 | |
| T1 diagnostic | 0.007980598 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.64303 | 0.10869 | -0.53433 |
| y | 1.04413 | -1.50844 | -0.46431 |
| z | -0.00000 | 0.00000 | -0.00000 |
| μ [Debye] | 1.79930 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -115.4021261 | Eh |
| Final Single Point Energy | -115.85607575 | |
| Nuclear Repulsion | 45.81459035 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -115.8431683 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -115.85607575 |
Report data
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