GENERAL INFO
| Title: | difenoconazole_RS_CONF138_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209919 |
| 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 | 1.735434 |
| Cl2 | C27 | 1.731974 |
| O3 | C10 | 1.425072 |
| O3 | C9 | 1.390820 |
| O4 | C12 | 1.419881 |
| O4 | C9 | 1.405537 |
| O5 | C22 | 1.366913 |
| O5 | C19 | 1.359736 |
| N6 | C11 | 1.438330 |
| N6 | C20 | 1.336091 |
| N6 | N7 | 1.333766 |
| N7 | C21 | 1.308021 |
| N8 | C21 | 1.348009 |
| N8 | C20 | 1.309735 |
| C9 | C11 | 1.536716 |
| C9 | C13 | 1.527773 |
| C10 | C12 | 1.519873 |
| C10 | C14 | 1.506508 |
| C10 | H28 | 1.097786 |
| C11 | H30 | 1.089964 |
| C11 | H29 | 1.087892 |
| C12 | H31 | 1.095690 |
| C12 | H32 | 1.090921 |
| C13 | C15 | 1.393054 |
| C13 | C16 | 1.392601 |
| C14 | H35 | 1.090888 |
| C14 | H34 | 1.090362 |
| C14 | H33 | 1.090195 |
| C15 | C17 | 1.386799 |
| C16 | C18 | 1.382168 |
| C16 | H36 | 1.080902 |
| C17 | C19 | 1.387291 |
| C17 | H37 | 1.081987 |
| C18 | C19 | 1.386094 |
| C18 | H38 | 1.082087 |
| C20 | H39 | 1.079292 |
| C21 | H40 | 1.078997 |
| C22 | C24 | 1.388718 |
| C22 | C23 | 1.387001 |
| C23 | C25 | 1.385602 |
| C23 | H41 | 1.082393 |
| C24 | C26 | 1.385683 |
| C24 | H42 | 1.082513 |
| C25 | C27 | 1.385698 |
| C25 | H43 | 1.081515 |
| C26 | C27 | 1.386220 |
| C26 | H44 | 1.081410 |
Solvation input
| CPCM Dielectric | -0.03077246Eh |
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 | -2044.69811129 | Eh |
| Nuclear Repulsion | 2751.09905892 | Eh |
| Electronic Energy | -4795.79717021 | Eh |
| One Electron Energy | -8273.05073287 | Eh |
| Two Electron Energy | 3477.25356266 | Eh |
| Potential Energy | -4083.39509036 | Eh |
| Kinetic Energy | 2038.69697907 | Eh |
| Virial Ratio | 2.00294361 | |
| Dispersion correction | -0.024856744 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.46845 | -30.73693 | 0.73152 |
| y | 1.41846 | 0.31717 | 1.73563 |
| z | -11.32705 | 11.07696 | -0.25009 |
| μ [Debye] | 4.82946 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69811129 | Eh |
| Final Single Point Energy | -2044.72296803 | |
| CPCM Dielectric | -0.03077246 | Eh |
| Nuclear Repulsion | 2751.09905892 | Eh |
| Dispersion correction | -0.024856744 | Eh |
Report data
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