GENERAL INFO
| Title: | difenoconazole_RS_CONF141_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209918 |
| 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 | 1.733328 |
| Cl2 | C27 | 1.732255 |
| O3 | C10 | 1.430364 |
| O3 | C9 | 1.398318 |
| O4 | C12 | 1.414300 |
| O4 | C9 | 1.389706 |
| O5 | C22 | 1.366768 |
| O5 | C19 | 1.360039 |
| N6 | C11 | 1.437562 |
| N6 | C20 | 1.335410 |
| N6 | N7 | 1.334204 |
| N7 | C21 | 1.307272 |
| N8 | C21 | 1.348426 |
| N8 | C20 | 1.310882 |
| C9 | C11 | 1.529671 |
| C9 | C13 | 1.528965 |
| C10 | C12 | 1.532223 |
| C10 | C14 | 1.511801 |
| C10 | H28 | 1.093709 |
| C11 | H29 | 1.089919 |
| C11 | H30 | 1.087423 |
| C12 | H32 | 1.095502 |
| C12 | H31 | 1.090055 |
| C13 | C15 | 1.394724 |
| C13 | C16 | 1.391825 |
| C14 | H34 | 1.091397 |
| C14 | H33 | 1.090920 |
| C14 | H35 | 1.090754 |
| C15 | C17 | 1.384635 |
| C16 | C18 | 1.384657 |
| C16 | H36 | 1.080944 |
| C17 | C19 | 1.386642 |
| C17 | H37 | 1.082067 |
| C18 | C19 | 1.386996 |
| C18 | H38 | 1.081895 |
| C20 | H39 | 1.078270 |
| C21 | H40 | 1.079122 |
| C22 | C23 | 1.388839 |
| C22 | C24 | 1.386842 |
| C23 | C25 | 1.385742 |
| C23 | H41 | 1.082415 |
| C24 | C26 | 1.385651 |
| C24 | H42 | 1.082321 |
| C25 | C27 | 1.386089 |
| C25 | H43 | 1.081389 |
| C26 | C27 | 1.385559 |
| C26 | H44 | 1.081429 |
Solvation input
| CPCM Dielectric | -0.03069000Eh |
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 | -2044.69913698 | Eh |
| Nuclear Repulsion | 2693.35940893 | Eh |
| Electronic Energy | -4738.05854592 | Eh |
| One Electron Energy | -8157.09947574 | Eh |
| Two Electron Energy | 3419.04092982 | Eh |
| Potential Energy | -4083.40203080 | Eh |
| Kinetic Energy | 2038.70289382 | Eh |
| Virial Ratio | 2.00294121 | |
| Dispersion correction | -0.024426227 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.51443 | -26.71368 | -1.19925 |
| y | -3.21595 | 4.04222 | 0.82627 |
| z | -11.16620 | 9.51754 | -1.64865 |
| μ [Debye] | 5.59136 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69913698 | Eh |
| Final Single Point Energy | -2044.72356321 | |
| CPCM Dielectric | -0.03069 | Eh |
| Nuclear Repulsion | 2693.35940893 | Eh |
| Dispersion correction | -0.024426227 | Eh |
Report data
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