GENERAL INFO
| Title: | difenoconazole_RS_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209850 |
| 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 | 1.734831 |
| Cl2 | C27 | 1.731842 |
| O3 | C10 | 1.428029 |
| O3 | C9 | 1.396954 |
| O4 | C12 | 1.416081 |
| O4 | C9 | 1.392667 |
| O5 | C22 | 1.369468 |
| O5 | C19 | 1.358354 |
| N6 | C11 | 1.436953 |
| N6 | C20 | 1.335443 |
| N6 | N7 | 1.334696 |
| N7 | C21 | 1.308661 |
| N8 | C21 | 1.348746 |
| N8 | C20 | 1.310728 |
| C9 | C11 | 1.532449 |
| C9 | C13 | 1.528077 |
| C10 | C12 | 1.527037 |
| C10 | C14 | 1.512969 |
| C10 | H28 | 1.093129 |
| C11 | H30 | 1.089412 |
| C11 | H29 | 1.088617 |
| C12 | H32 | 1.095555 |
| C12 | H31 | 1.089967 |
| C13 | C16 | 1.393324 |
| C13 | C15 | 1.392584 |
| C14 | H33 | 1.091308 |
| C14 | H35 | 1.091291 |
| C14 | H34 | 1.090500 |
| C15 | C17 | 1.387415 |
| C16 | C18 | 1.381811 |
| C16 | H36 | 1.081505 |
| C17 | C19 | 1.387459 |
| C17 | H37 | 1.081875 |
| C18 | C19 | 1.387934 |
| C18 | H38 | 1.082307 |
| C20 | H39 | 1.078989 |
| C21 | H40 | 1.079393 |
| C22 | C23 | 1.388574 |
| C22 | C24 | 1.385421 |
| C23 | C25 | 1.385258 |
| C23 | H41 | 1.082689 |
| C24 | C26 | 1.386594 |
| C24 | H42 | 1.082297 |
| C25 | C27 | 1.386916 |
| C25 | H43 | 1.081446 |
| C26 | C27 | 1.385278 |
| C26 | H44 | 1.081451 |
Solvation input
| CPCM Dielectric | -0.02914574Eh |
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 | -2044.69844716 | Eh |
| Nuclear Repulsion | 2714.96515351 | Eh |
| Electronic Energy | -4759.66360067 | Eh |
| One Electron Energy | -8200.39174156 | Eh |
| Two Electron Energy | 3440.72814089 | Eh |
| Potential Energy | -4083.38869974 | Eh |
| Kinetic Energy | 2038.69025258 | Eh |
| Virial Ratio | 2.00294709 | |
| Dispersion correction | -0.024945391 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.33868 | -31.30103 | -0.96236 |
| y | 4.89843 | -3.50930 | 1.38913 |
| z | -2.01895 | 1.21132 | -0.80762 |
| μ [Debye] | 4.76075 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69844716 | Eh |
| Final Single Point Energy | -2044.72339255 | |
| CPCM Dielectric | -0.02914574 | Eh |
| Nuclear Repulsion | 2714.96515351 | Eh |
| Dispersion correction | -0.024945391 | Eh |
Report data
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