GENERAL INFO
| Title: | difenoconazole_RS_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209816 |
| 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 | 1.733409 |
| Cl2 | C27 | 1.731909 |
| O3 | C10 | 1.431230 |
| O3 | C9 | 1.403094 |
| O4 | C12 | 1.417419 |
| O4 | C9 | 1.395962 |
| O5 | C22 | 1.370957 |
| O5 | C19 | 1.364195 |
| N6 | C11 | 1.440080 |
| N6 | N7 | 1.336340 |
| N6 | C20 | 1.334768 |
| N7 | C21 | 1.306317 |
| N8 | C21 | 1.346980 |
| N8 | C20 | 1.310394 |
| C9 | C11 | 1.534649 |
| C9 | C13 | 1.527485 |
| C10 | C12 | 1.526227 |
| C10 | C14 | 1.512847 |
| C10 | H28 | 1.092591 |
| C11 | H30 | 1.089804 |
| C11 | H29 | 1.086523 |
| C12 | H32 | 1.095065 |
| C12 | H31 | 1.089232 |
| C13 | C15 | 1.392627 |
| C13 | C16 | 1.391856 |
| C14 | H34 | 1.091453 |
| C14 | H35 | 1.090395 |
| C14 | H33 | 1.090266 |
| C15 | C17 | 1.386287 |
| C16 | C18 | 1.382408 |
| C16 | H36 | 1.080050 |
| C17 | C19 | 1.387370 |
| C17 | H37 | 1.081903 |
| C18 | C19 | 1.385355 |
| C18 | H38 | 1.081753 |
| C20 | H39 | 1.077916 |
| C21 | H40 | 1.078640 |
| C22 | C24 | 1.388456 |
| C22 | C23 | 1.386738 |
| C23 | C25 | 1.385619 |
| C23 | H41 | 1.082031 |
| C24 | C26 | 1.385918 |
| C24 | H42 | 1.082282 |
| C25 | C27 | 1.385635 |
| C25 | H43 | 1.081208 |
| C26 | C27 | 1.386275 |
| C26 | H44 | 1.081149 |
Solvation input
| CPCM Dielectric | -0.03311895Eh |
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 | -2044.68701899 | Eh |
| Nuclear Repulsion | 2764.10580482 | Eh |
| Electronic Energy | -4808.79282380 | Eh |
| One Electron Energy | -8299.40818475 | Eh |
| Two Electron Energy | 3490.61536094 | Eh |
| Potential Energy | -4083.39147065 | Eh |
| Kinetic Energy | 2038.70445166 | Eh |
| Virial Ratio | 2.00293449 | |
| Dispersion correction | -0.025491325 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.64783 | -31.08614 | 1.56169 |
| y | 1.16627 | 0.68999 | 1.85626 |
| z | -10.95644 | 10.12930 | -0.82713 |
| μ [Debye] | 6.51451 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68701899 | Eh |
| Final Single Point Energy | -2044.71251031 | |
| CPCM Dielectric | -0.03311895 | Eh |
| Nuclear Repulsion | 2764.10580482 | Eh |
| Dispersion correction | -0.025491325 | Eh |
Report data
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