GENERAL INFO
| Title: | difenoconazole_RR_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465358 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734687 |
| Cl2 | C27 | 1.731592 |
| O3 | C10 | 1.429587 |
| O3 | C9 | 1.393730 |
| O4 | C12 | 1.422761 |
| O4 | C9 | 1.399618 |
| O5 | C19 | 1.355942 |
| O5 | C22 | 1.370853 |
| N6 | C20 | 1.313726 |
| N6 | C11 | 1.448066 |
| N6 | N7 | 1.343375 |
| N7 | C21 | 1.292910 |
| N8 | C20 | 1.325345 |
| N8 | H45 | 1.014119 |
| N8 | C21 | 1.355975 |
| C9 | C11 | 1.543160 |
| C9 | C13 | 1.523183 |
| C10 | H28 | 1.091182 |
| C10 | C12 | 1.518150 |
| C10 | C14 | 1.515379 |
| C11 | H29 | 1.089775 |
| C11 | H30 | 1.087063 |
| C12 | H32 | 1.090252 |
| C12 | H31 | 1.094665 |
| C13 | C15 | 1.392382 |
| C13 | C16 | 1.393394 |
| C14 | H33 | 1.090768 |
| C14 | H34 | 1.091195 |
| C14 | H35 | 1.090442 |
| C15 | C17 | 1.386867 |
| C16 | C18 | 1.380988 |
| C16 | H36 | 1.080549 |
| C17 | C19 | 1.387362 |
| C17 | H37 | 1.081859 |
| C18 | C19 | 1.388312 |
| C18 | H38 | 1.082312 |
| C20 | H39 | 1.077572 |
| C21 | H40 | 1.076907 |
| C22 | C23 | 1.388193 |
| C22 | C24 | 1.385335 |
| C23 | H41 | 1.082890 |
| C23 | C25 | 1.385229 |
| C24 | C26 | 1.386565 |
| C24 | H42 | 1.082532 |
| C25 | H43 | 1.081592 |
| C25 | C27 | 1.387087 |
| C26 | H44 | 1.081636 |
| C26 | C27 | 1.385493 |
Solvation input
| CPCM Dielectric | -0.10799359Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.14819153 | Eh |
| Nuclear Repulsion | 2791.32059580 | Eh |
| Electronic Energy | -4836.46878733 | Eh |
| One Electron Energy | -8330.80189473 | Eh |
| Two Electron Energy | 3494.33310740 | Eh |
| Potential Energy | -4084.18040314 | Eh |
| Kinetic Energy | 2039.03221161 | Eh |
| Virial Ratio | 2.00299945 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.70868 | 22.82971 | -8.87897 |
| y | -5.80447 | 9.31586 | 3.51139 |
| z | 13.89816 | -13.41866 | 0.47951 |
| μ [Debye] | 24.29989 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14819153 | Eh |
| Dispersion correction | -0.02593478 | Eh |
| Final Single Point Energy | -2045.1741263 | Eh |
| CPCM Dielectric | -0.10799359 | Eh |
| Nuclear Repulsion | 2791.3205958 | Eh |
Report data
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