GENERAL INFO
| Title: | Frag_mz43 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320044 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C2H3O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3BJ Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.434745 |
| C1 | H4 | 1.095810 |
| C1 | H3 | 1.095796 |
| C1 | H2 | 1.095794 |
| C5 | O6 | 1.111246 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -152.89104962 | Eh |
| Nuclear Repulsion | 58.63430325 | Eh |
| Electronic Energy | -211.52535287 | Eh |
| One Electron Energy | -316.22627572 | Eh |
| Two Electron Energy | 104.70092285 | Eh |
| Potential Energy | -304.41821395 | Eh |
| Kinetic Energy | 151.52716434 | Eh |
| Virial Ratio | 2.00900093 | |
| Dispersion correction | -0.005028561 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.80146 | 2.75493 | -1.04653 |
| y | 0.77017 | -0.55829 | 0.21189 |
| z | 2.57451 | -1.86585 | 0.70865 |
| μ [Debye] | 3.25738 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 75.32130 | -83.13554 | .47578 |
| yy | -0.34953 | .80713 | 8.67168 |
| zz | -18.83720 | -0.32676 | -0.92222 |
| xy | -0.20675 | 37.69088 | -46.83269 |
| xz | -0.81 | 0.16 | 0.55 |
| yz | -14.07345 | 13.57694 | 6 |
| 1/3 trace | 2.741747 |
| Anisotropy | 82.276334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -152.89104962 | Eh |
| Final Single Point Energy | -153.03293012 | |
| Nuclear Repulsion | 58.63430325 | Eh |
| Zero point vibrational energy | 0.04503441 | Eh |
| Dispersion correction | -0.005028561 | Eh |
| Total enthalpy | -152.85109052 | Eh |
| Final Gibbs free energy | -152.880272 | Eh |
Report data
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