GENERAL INFO
| Title: | /Orca Ethanal |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/216999 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | von Wolff, Niklas |
| Formula: | C2H4O |
| Calculation type: | Single point |
| Method: | RKS |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.207859 |
| C2 | C3 | 1.486228 |
| C2 | H7 | 1.124556 |
| C3 | H6 | 1.100408 |
| C3 | H4 | 1.100408 |
| C3 | H5 | 1.096678 |
Solvation input
| CPCM Dielectric | -0.00729962Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.3300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 2.2940 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -153.83559813 | Eh |
| Nuclear Repulsion | 69.76205594 | Eh |
| Electronic Energy | -223.59765407 | Eh |
| One Electron Energy | -346.22754487 | Eh |
| Two Electron Energy | 122.62989079 | Eh |
| Potential Energy | -307.18737756 | Eh |
| Kinetic Energy | 153.35177943 | Eh |
| Virial Ratio | 2.00315496 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00000 | 0.00042 | 0.00042 |
| y | -0.16814 | 0.47181 | 0.30367 |
| z | 4.43166 | -3.09273 | 1.33893 |
| μ [Debye] | 3.48972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -153.83559813 | Eh |
| CPCM Dielectric | -0.00729962 | Eh |
| Nuclear Repulsion | 69.76205594 | Eh |
Report data
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