GENERAL INFO
| Title: | difenoconazole_RR_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210090 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734523 |
| Cl2 | C27 | 1.731856 |
| O3 | C10 | 1.425360 |
| O3 | C9 | 1.398106 |
| O4 | C12 | 1.418741 |
| O4 | C9 | 1.403024 |
| O5 | C22 | 1.371879 |
| O5 | C19 | 1.363936 |
| N6 | C11 | 1.438562 |
| N6 | N7 | 1.336531 |
| N6 | C20 | 1.334163 |
| N7 | C21 | 1.307127 |
| N8 | C21 | 1.346857 |
| N8 | C20 | 1.310015 |
| C9 | C11 | 1.537309 |
| C9 | C13 | 1.525037 |
| C10 | C12 | 1.519521 |
| C10 | C14 | 1.515644 |
| C10 | H28 | 1.090867 |
| C11 | H30 | 1.088218 |
| C11 | H29 | 1.088100 |
| C12 | H31 | 1.094683 |
| C12 | H32 | 1.090458 |
| C13 | C15 | 1.393403 |
| C13 | C16 | 1.392730 |
| C14 | H33 | 1.091216 |
| C14 | H35 | 1.090484 |
| C14 | H34 | 1.089949 |
| C15 | C17 | 1.386790 |
| C16 | C18 | 1.382474 |
| C16 | H36 | 1.079877 |
| C17 | C19 | 1.386724 |
| C17 | H37 | 1.081720 |
| C18 | C19 | 1.385896 |
| C18 | H38 | 1.081735 |
| C20 | H39 | 1.078012 |
| C21 | H40 | 1.078650 |
| C22 | C24 | 1.388631 |
| C22 | C23 | 1.386525 |
| C23 | C25 | 1.385874 |
| C23 | H41 | 1.082038 |
| C24 | C26 | 1.385638 |
| C24 | H42 | 1.082265 |
| C25 | C27 | 1.385552 |
| C25 | H43 | 1.081230 |
| C26 | C27 | 1.386267 |
| C26 | H44 | 1.081157 |
Solvation input
| CPCM Dielectric | -0.03245620Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.68792091 | Eh |
| Nuclear Repulsion | 2721.29187010 | Eh |
| Electronic Energy | -4765.97979101 | Eh |
| One Electron Energy | -8212.98092213 | Eh |
| Two Electron Energy | 3447.00113112 | Eh |
| Potential Energy | -4083.39084825 | Eh |
| Kinetic Energy | 2038.70292734 | Eh |
| Virial Ratio | 2.00293569 | |
| Dispersion correction | -0.025094753 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.43623 | -27.10619 | -0.66996 |
| y | -4.61729 | 3.36441 | -1.25289 |
| z | -6.90086 | 6.44708 | -0.45378 |
| μ [Debye] | 3.79102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68792091 | Eh |
| Final Single Point Energy | -2044.71301567 | |
| CPCM Dielectric | -0.0324562 | Eh |
| Nuclear Repulsion | 2721.2918701 | Eh |
| Dispersion correction | -0.025094753 | Eh |
Report data
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