GENERAL INFO
| Title: | difenoconazole_RS_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209855 |
| 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 | 1.731277 |
| Cl2 | C27 | 1.731871 |
| O3 | C10 | 1.430884 |
| O3 | C9 | 1.401313 |
| O4 | C12 | 1.414657 |
| O4 | C9 | 1.388515 |
| O5 | C22 | 1.368173 |
| O5 | C19 | 1.359960 |
| N6 | C11 | 1.438206 |
| N6 | C20 | 1.336225 |
| N6 | N7 | 1.335160 |
| N7 | C21 | 1.308117 |
| N8 | C21 | 1.348354 |
| N8 | C20 | 1.309850 |
| C9 | C11 | 1.531466 |
| C9 | C13 | 1.530056 |
| C10 | C12 | 1.534216 |
| C10 | C14 | 1.511903 |
| C10 | H28 | 1.093712 |
| C11 | H29 | 1.090543 |
| C11 | H30 | 1.089096 |
| C12 | H32 | 1.095305 |
| C12 | H31 | 1.090102 |
| C13 | C15 | 1.393963 |
| C13 | C16 | 1.393538 |
| C14 | H33 | 1.091779 |
| C14 | H34 | 1.090749 |
| C14 | H35 | 1.090683 |
| C15 | C17 | 1.386251 |
| C16 | C18 | 1.383362 |
| C16 | H36 | 1.081378 |
| C17 | C19 | 1.385554 |
| C17 | H37 | 1.082051 |
| C18 | C19 | 1.387356 |
| C18 | H38 | 1.081798 |
| C20 | H39 | 1.078610 |
| C21 | H40 | 1.079068 |
| C22 | C23 | 1.388759 |
| C22 | C24 | 1.386139 |
| C23 | C25 | 1.385417 |
| C23 | H41 | 1.082741 |
| C24 | C26 | 1.386282 |
| C24 | H42 | 1.082386 |
| C25 | C27 | 1.386860 |
| C25 | H43 | 1.081577 |
| C26 | C27 | 1.385414 |
| C26 | H44 | 1.081637 |
Solvation input
| CPCM Dielectric | -0.03046190Eh |
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 | -2044.69633381 | Eh |
| Nuclear Repulsion | 2750.64413687 | Eh |
| Electronic Energy | -4795.34047068 | Eh |
| One Electron Energy | -8272.53985749 | Eh |
| Two Electron Energy | 3477.19938681 | Eh |
| Potential Energy | -4083.38862360 | Eh |
| Kinetic Energy | 2038.69228979 | Eh |
| Virial Ratio | 2.00294505 | |
| Dispersion correction | -0.025113385 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.34599 | -24.59572 | 0.75027 |
| y | 5.70882 | -3.65203 | 2.05679 |
| z | -7.86648 | 6.57138 | -1.29510 |
| μ [Debye] | 6.46564 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69633381 | Eh |
| Final Single Point Energy | -2044.7214472 | |
| CPCM Dielectric | -0.0304619 | Eh |
| Nuclear Repulsion | 2750.64413687 | Eh |
| Dispersion correction | -0.025113385 | Eh |
Report data
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