GENERAL INFO
| Title: | difenoconazole_RS_CONF161_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209907 |
| 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 | 1.733048 |
| Cl2 | C27 | 1.732066 |
| O3 | C10 | 1.420470 |
| O3 | C9 | 1.386826 |
| O4 | C12 | 1.419151 |
| O4 | C9 | 1.404867 |
| O5 | C22 | 1.366952 |
| O5 | C19 | 1.359808 |
| N6 | C11 | 1.437282 |
| N6 | C20 | 1.335910 |
| N6 | N7 | 1.333939 |
| N7 | C21 | 1.306966 |
| N8 | C21 | 1.348464 |
| N8 | C20 | 1.310436 |
| C9 | C11 | 1.533035 |
| C9 | C13 | 1.527265 |
| C10 | C12 | 1.525378 |
| C10 | C14 | 1.507580 |
| C10 | H28 | 1.097679 |
| C11 | H30 | 1.089799 |
| C11 | H29 | 1.087099 |
| C12 | H31 | 1.094704 |
| C12 | H32 | 1.091612 |
| C13 | C15 | 1.395222 |
| C13 | C16 | 1.391726 |
| C14 | H34 | 1.091192 |
| C14 | H33 | 1.090641 |
| C14 | H35 | 1.090034 |
| C15 | C17 | 1.384242 |
| C16 | C18 | 1.385230 |
| C16 | H36 | 1.080783 |
| C17 | C19 | 1.386919 |
| C17 | H37 | 1.082075 |
| C18 | C19 | 1.386752 |
| C18 | H38 | 1.082041 |
| C20 | H39 | 1.078364 |
| C21 | H40 | 1.079117 |
| C22 | C23 | 1.388808 |
| C22 | C24 | 1.386961 |
| C23 | C25 | 1.385899 |
| C23 | H41 | 1.082492 |
| C24 | C26 | 1.385556 |
| C24 | H42 | 1.082331 |
| C25 | C27 | 1.386268 |
| C25 | H43 | 1.081449 |
| C26 | C27 | 1.385644 |
| C26 | H44 | 1.081440 |
Solvation input
| CPCM Dielectric | -0.02983971Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69954054 | Eh |
| Nuclear Repulsion | 2690.39664462 | Eh |
| Electronic Energy | -4735.09618517 | Eh |
| One Electron Energy | -8151.24354444 | Eh |
| Two Electron Energy | 3416.14735928 | Eh |
| Potential Energy | -4083.40235873 | Eh |
| Kinetic Energy | 2038.70281819 | Eh |
| Virial Ratio | 2.00294144 | |
| Dispersion correction | -0.024034285 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.24051 | -27.37270 | -1.13218 |
| y | 4.69742 | -3.15196 | 1.54546 |
| z | 8.52282 | -7.76969 | 0.75312 |
| μ [Debye] | 5.23233 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69954054 | Eh |
| Final Single Point Energy | -2044.72357483 | |
| CPCM Dielectric | -0.02983971 | Eh |
| Nuclear Repulsion | 2690.39664462 | Eh |
| Dispersion correction | -0.024034285 | Eh |
Report data
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