GENERAL INFO
| Title: | /base-reactants/base-reactants-acoh base-reactants-acoh-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/227 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | C2H4O2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.215208 |
| C2 | O7 | 1.361027 |
| C2 | C3 | 1.509353 |
| C3 | H6 | 1.108195 |
| C3 | H4 | 1.103087 |
| C3 | H5 | 1.108216 |
| O7 | H8 | 0.982060 |
Solvation input
| CPCM Dielectric | -0.00461026Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -228.51257447 | Eh |
| Nuclear Repulsion | 120.32384809 | Eh |
| Electronic Energy | -348.83642256 | Eh |
| One Electron Energy | -550.40773101 | Eh |
| Two Electron Energy | 201.57130845 | Eh |
| Potential Energy | -456.20932373 | Eh |
| Kinetic Energy | 227.69674925 | Eh |
| Virial Ratio | 2.00358295 | |
| MP2 Energy | -228.87536038 | Eh |
| Dispersion correction | -0.002101679 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.40346 | 3.06698 | -0.33648 |
| y | 1.54932 | -0.88091 | 0.66841 |
| z | 0.68027 | -0.32185 | 0.35842 |
| μ [Debye] | 2.10900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -228.51257447 | Eh |
| CPCM Dielectric | -0.00461026 | Eh |
| Nuclear Repulsion | 120.32384809 | Eh |
| MP2 Energy | -228.87536038 | Eh |
| Dispersion correction | -0.002101679 | Eh |
Report data
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