GENERAL INFO
| Title: | difenoconazole_RS_CONF157_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209910 |
| 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 | 1.733679 |
| Cl2 | C27 | 1.732337 |
| O3 | C10 | 1.431879 |
| O3 | C9 | 1.400388 |
| O4 | C12 | 1.413871 |
| O4 | C9 | 1.389225 |
| O5 | C22 | 1.367109 |
| O5 | C19 | 1.359596 |
| N6 | C11 | 1.437203 |
| N6 | C20 | 1.335140 |
| N6 | N7 | 1.334333 |
| N7 | C21 | 1.308433 |
| N8 | C21 | 1.348339 |
| N8 | C20 | 1.310352 |
| C9 | C11 | 1.530353 |
| C9 | C13 | 1.529497 |
| C10 | C12 | 1.526507 |
| C10 | C14 | 1.512772 |
| C10 | H28 | 1.092855 |
| C11 | H29 | 1.089512 |
| C11 | H30 | 1.088484 |
| C12 | H32 | 1.096081 |
| C12 | H31 | 1.089685 |
| C13 | C15 | 1.394017 |
| C13 | C16 | 1.392190 |
| C14 | H35 | 1.091555 |
| C14 | H34 | 1.091123 |
| C14 | H33 | 1.090428 |
| C15 | C17 | 1.385244 |
| C16 | C18 | 1.384178 |
| C16 | H36 | 1.080899 |
| C17 | C19 | 1.386385 |
| C17 | H37 | 1.082058 |
| C18 | C19 | 1.387386 |
| C18 | H38 | 1.081821 |
| C20 | H39 | 1.078468 |
| C21 | H40 | 1.079145 |
| C22 | C24 | 1.388861 |
| C22 | C23 | 1.386619 |
| C23 | C25 | 1.385815 |
| C23 | H41 | 1.082344 |
| C24 | C26 | 1.385735 |
| C24 | H42 | 1.082516 |
| C25 | C27 | 1.385442 |
| C25 | H43 | 1.081442 |
| C26 | C27 | 1.386254 |
| C26 | H44 | 1.081372 |
Solvation input
| CPCM Dielectric | -0.03119067Eh |
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 | -2044.69884686 | Eh |
| Nuclear Repulsion | 2694.57552375 | Eh |
| Electronic Energy | -4739.27437061 | Eh |
| One Electron Energy | -8159.58658655 | Eh |
| Two Electron Energy | 3420.31221594 | Eh |
| Potential Energy | -4083.40053660 | Eh |
| Kinetic Energy | 2038.70168974 | Eh |
| Virial Ratio | 2.00294166 | |
| Dispersion correction | -0.024662254 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.44994 | -24.96282 | -1.51289 |
| y | -6.02477 | 6.42859 | 0.40382 |
| z | -9.38239 | 8.27423 | -1.10816 |
| μ [Debye] | 4.87596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69884686 | Eh |
| Final Single Point Energy | -2044.72350912 | |
| CPCM Dielectric | -0.03119067 | Eh |
| Nuclear Repulsion | 2694.57552375 | Eh |
| Dispersion correction | -0.024662254 | Eh |
Report data
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