GENERAL INFO
| Title: | difenoconazole_RS_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209938 |
| 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 | 1.733778 |
| Cl2 | C27 | 1.732096 |
| O3 | C10 | 1.426750 |
| O3 | C9 | 1.394230 |
| O4 | C12 | 1.415831 |
| O4 | C9 | 1.392026 |
| O5 | C22 | 1.367136 |
| O5 | C19 | 1.359835 |
| N6 | C11 | 1.437746 |
| N6 | C20 | 1.335504 |
| N6 | N7 | 1.334598 |
| N7 | C21 | 1.307026 |
| N8 | C21 | 1.348264 |
| N8 | C20 | 1.310567 |
| C9 | C11 | 1.530583 |
| C9 | C13 | 1.528752 |
| C10 | C12 | 1.533078 |
| C10 | C14 | 1.511685 |
| C10 | H28 | 1.093857 |
| C11 | H30 | 1.088139 |
| C11 | H29 | 1.087970 |
| C12 | H32 | 1.094645 |
| C12 | H31 | 1.090279 |
| C13 | C15 | 1.394088 |
| C13 | C16 | 1.392159 |
| C14 | H35 | 1.091270 |
| C14 | H34 | 1.090762 |
| C14 | H33 | 1.090657 |
| C15 | C17 | 1.384893 |
| C16 | C18 | 1.384256 |
| C16 | H36 | 1.081235 |
| C17 | C19 | 1.386503 |
| C17 | H37 | 1.081966 |
| C18 | C19 | 1.386956 |
| C18 | H38 | 1.081776 |
| C20 | H39 | 1.078415 |
| C21 | H40 | 1.079079 |
| C22 | C24 | 1.388615 |
| C22 | C23 | 1.386366 |
| C23 | C25 | 1.385830 |
| C23 | H41 | 1.082115 |
| C24 | C26 | 1.385571 |
| C24 | H42 | 1.082227 |
| C25 | C27 | 1.385363 |
| C25 | H43 | 1.081303 |
| C26 | C27 | 1.385846 |
| C26 | H44 | 1.081282 |
Solvation input
| CPCM Dielectric | -0.02915613Eh |
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 | -2044.69884512 | Eh |
| Nuclear Repulsion | 2693.31674515 | Eh |
| Electronic Energy | -4738.01559027 | Eh |
| One Electron Energy | -8156.90327466 | Eh |
| Two Electron Energy | 3418.88768439 | Eh |
| Potential Energy | -4083.41227427 | Eh |
| Kinetic Energy | 2038.71342915 | Eh |
| Virial Ratio | 2.00293588 | |
| Dispersion correction | -0.024416118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.43357 | -27.28378 | -0.85021 |
| y | 2.81217 | -1.15362 | 1.65855 |
| z | 8.96684 | -9.06860 | -0.10176 |
| μ [Debye] | 4.74439 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69884512 | Eh |
| Final Single Point Energy | -2044.72326124 | |
| CPCM Dielectric | -0.02915613 | Eh |
| Nuclear Repulsion | 2693.31674515 | Eh |
| Dispersion correction | -0.024416118 | Eh |
Report data
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