GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg HOAc_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215998 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | C2H4O2 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| H1 | O2 | 0.984902 |
| O2 | C4 | 1.358810 |
| O3 | C4 | 1.218534 |
| C4 | C5 | 1.507914 |
| C5 | H6 | 1.109018 |
| C5 | H8 | 1.108937 |
| C5 | H7 | 1.103808 |
Solvation input
| CPCM Dielectric | -0.00511076Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.2000 |
| O | 2.2940 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -229.20109202 | Eh |
| Nuclear Repulsion | 120.25799477 | Eh |
| Electronic Energy | -349.45908679 | Eh |
| One Electron Energy | -550.49370150 | Eh |
| Two Electron Energy | 201.03461471 | Eh |
| Potential Energy | -457.39246376 | Eh |
| Kinetic Energy | 228.19137174 | Eh |
| Virial Ratio | 2.00442488 | |
| Dispersion correction | -0.006036680 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00579 | 0.00295 | -0.00284 |
| y | -2.32346 | 1.54648 | -0.77699 |
| z | 3.01482 | -2.91450 | 0.10032 |
| μ [Debye] | 1.99135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -229.20109202 | Eh |
| Final Single Point Energy | -229.2071287 | |
| CPCM Dielectric | -0.00511076 | Eh |
| Nuclear Repulsion | 120.25799477 | Eh |
| Dispersion correction | -0.006036680 | Eh |
Report data
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