GENERAL INFO
| Program: | Orca 3.0.1 - RELEASE |
| Formula: | C 2 H 4 O 2 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
Atomic coordinates
| Atom | x | y | z | BASIS SET | ||
|---|---|---|---|---|---|---|
| TYPE | (Primitive) / [Contracted] | |||||
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.511761 |
| C1 | O3 | 1.363277 |
| C1 | O4 | 1.216098 |
| C2 | H6 | 1.108703 |
| C2 | H5 | 1.108208 |
| C2 | H7 | 1.103391 |
| O3 | H8 | 0.982914 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -228.92495871 | Eh |
| Nuclear Repulsion | 120.17448994 | Eh |
| Electronic Energy | -349.09944865 | Eh |
| One Electron Energy | -550.00631780 | Eh |
| Two Electron Energy | 200.90686915 | Eh |
| Potential Energy | -455.74150374 | Eh |
| Kinetic Energy | 226.81654504 | Eh |
| Virial Ratio | 2.00929568 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.67370 | 3.41148 | -0.26222 |
| y | -0.69522 | 0.23797 | -0.45724 |
| z | -0.72653 | 0.39216 | -0.33437 |
| μ [Debye] | 1.58661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -228.92495871 | Eh |
| Nuclear Repulsion | 120.17448994 | Eh |
| Zero point vibrational energy | 0.05984322 | Eh |
Report data
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