GENERAL INFO
| Title: | difenoconazole_RR_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465336 |
| 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 | 1.733963 |
| Cl2 | C27 | 1.731859 |
| O3 | C10 | 1.429440 |
| O3 | C9 | 1.390387 |
| O4 | C12 | 1.420888 |
| O4 | C9 | 1.394562 |
| O5 | C19 | 1.357231 |
| O5 | C22 | 1.370893 |
| N6 | N7 | 1.342981 |
| N6 | C11 | 1.448021 |
| N6 | C20 | 1.313990 |
| N7 | C21 | 1.293188 |
| N8 | C21 | 1.356269 |
| N8 | H45 | 1.014490 |
| N8 | C20 | 1.324890 |
| C9 | C11 | 1.534770 |
| C9 | C13 | 1.527164 |
| C10 | C12 | 1.537869 |
| C10 | H28 | 1.092261 |
| C10 | C14 | 1.512192 |
| C11 | H30 | 1.086941 |
| C11 | H29 | 1.089397 |
| C12 | H32 | 1.095066 |
| C12 | H31 | 1.090416 |
| C13 | C16 | 1.390612 |
| C13 | C15 | 1.395150 |
| C14 | H35 | 1.090342 |
| C14 | H33 | 1.091300 |
| C14 | H34 | 1.090953 |
| C15 | C17 | 1.383109 |
| C16 | C18 | 1.385252 |
| C16 | H36 | 1.081271 |
| C17 | H37 | 1.082374 |
| C17 | C19 | 1.388576 |
| C18 | H38 | 1.081734 |
| C18 | C19 | 1.387300 |
| C20 | H39 | 1.077948 |
| C21 | H40 | 1.076922 |
| C22 | C24 | 1.388149 |
| C22 | C23 | 1.385060 |
| C23 | H41 | 1.082564 |
| C23 | C25 | 1.386794 |
| C24 | H42 | 1.082905 |
| C24 | C26 | 1.385073 |
| C25 | C27 | 1.385355 |
| C25 | H43 | 1.081676 |
| C26 | H44 | 1.081688 |
| C26 | C27 | 1.387323 |
Solvation input
| CPCM Dielectric | -0.10740803Eh |
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 | -2045.14814860 | Eh |
| Nuclear Repulsion | 2786.02656549 | Eh |
| Electronic Energy | -4831.17471409 | Eh |
| One Electron Energy | -8319.82876890 | Eh |
| Two Electron Energy | 3488.65405481 | Eh |
| Potential Energy | -4084.17648754 | Eh |
| Kinetic Energy | 2039.02833894 | Eh |
| Virial Ratio | 2.00300134 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.68807 | 15.17907 | -6.50900 |
| y | -9.34219 | 13.34206 | 3.99987 |
| z | 10.29046 | -7.64228 | 2.64819 |
| μ [Debye] | 20.55229 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1481486 | Eh |
| Dispersion correction | -0.02583927 | Eh |
| Final Single Point Energy | -2045.17398787 | Eh |
| CPCM Dielectric | -0.10740803 | Eh |
| Nuclear Repulsion | 2786.02656549 | Eh |
Report data
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