GENERAL INFO
| Title: | difenoconazole_RS_CONF109_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209840 |
| 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 | 1.735349 |
| Cl2 | C27 | 1.731771 |
| O3 | C10 | 1.430462 |
| O3 | C9 | 1.402269 |
| O4 | C12 | 1.417846 |
| O4 | C9 | 1.397878 |
| O5 | C22 | 1.371828 |
| O5 | C19 | 1.363537 |
| N6 | C11 | 1.438018 |
| N6 | N7 | 1.335045 |
| N6 | C20 | 1.334478 |
| N7 | C21 | 1.307023 |
| N8 | C21 | 1.346132 |
| N8 | C20 | 1.308837 |
| C9 | C11 | 1.538646 |
| C9 | C13 | 1.528597 |
| C10 | C12 | 1.521293 |
| C10 | C14 | 1.514254 |
| C10 | H28 | 1.091983 |
| C11 | H30 | 1.089114 |
| C11 | H29 | 1.087709 |
| C12 | H32 | 1.095313 |
| C12 | H31 | 1.089119 |
| C13 | C15 | 1.393565 |
| C13 | C16 | 1.392478 |
| C14 | H34 | 1.091529 |
| C14 | H33 | 1.090362 |
| C14 | H35 | 1.090305 |
| C15 | C17 | 1.386219 |
| C16 | C18 | 1.382534 |
| C16 | H36 | 1.079665 |
| C17 | C19 | 1.386988 |
| C17 | H37 | 1.081767 |
| C18 | C19 | 1.385605 |
| C18 | H38 | 1.081793 |
| C20 | H39 | 1.078898 |
| C21 | H40 | 1.078602 |
| C22 | C24 | 1.388460 |
| C22 | C23 | 1.386490 |
| C23 | C25 | 1.385878 |
| C23 | H41 | 1.082021 |
| C24 | C26 | 1.385662 |
| C24 | H42 | 1.082265 |
| C25 | C27 | 1.385577 |
| C25 | H43 | 1.081205 |
| C26 | C27 | 1.386332 |
| C26 | H44 | 1.081134 |
Solvation input
| CPCM Dielectric | -0.03467654Eh |
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 | -2044.68668611 | Eh |
| Nuclear Repulsion | 2768.60661080 | Eh |
| Electronic Energy | -4813.29329691 | Eh |
| One Electron Energy | -8308.25071757 | Eh |
| Two Electron Energy | 3494.95742065 | Eh |
| Potential Energy | -4083.39735865 | Eh |
| Kinetic Energy | 2038.71067254 | Eh |
| Virial Ratio | 2.00293127 | |
| Dispersion correction | -0.025630357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.09886 | -31.24576 | 0.85309 |
| y | 1.53159 | 0.33700 | 1.86858 |
| z | -9.39133 | 9.27836 | -0.11297 |
| μ [Debye] | 5.22903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68668611 | Eh |
| Final Single Point Energy | -2044.71231647 | |
| CPCM Dielectric | -0.03467654 | Eh |
| Nuclear Repulsion | 2768.6066108 | Eh |
| Dispersion correction | -0.025630357 | Eh |
Report data
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