GENERAL INFO
| Title: | difenoconazole_RR_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465335 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733471 |
| Cl2 | C27 | 1.732086 |
| O3 | C9 | 1.395492 |
| O3 | C10 | 1.429871 |
| O4 | C12 | 1.421007 |
| O4 | C9 | 1.394940 |
| O5 | C19 | 1.357112 |
| O5 | C22 | 1.369375 |
| N6 | C20 | 1.314607 |
| N6 | C11 | 1.448881 |
| N6 | N7 | 1.343189 |
| N7 | C21 | 1.292973 |
| N8 | H45 | 1.014390 |
| N8 | C21 | 1.355933 |
| N8 | C20 | 1.325414 |
| C9 | C11 | 1.545941 |
| C9 | C13 | 1.522935 |
| C10 | C14 | 1.514225 |
| C10 | H28 | 1.091371 |
| C10 | C12 | 1.518041 |
| C11 | H29 | 1.089350 |
| C11 | H30 | 1.088102 |
| C12 | H32 | 1.089912 |
| C12 | H31 | 1.094916 |
| C13 | C15 | 1.395098 |
| C13 | C16 | 1.393187 |
| C14 | H33 | 1.090522 |
| C14 | H34 | 1.090721 |
| C14 | H35 | 1.091603 |
| C15 | C17 | 1.384270 |
| C16 | H36 | 1.080945 |
| C16 | C18 | 1.384342 |
| C17 | C19 | 1.387358 |
| C17 | H37 | 1.082370 |
| C18 | C19 | 1.387754 |
| C18 | H38 | 1.081932 |
| C20 | H39 | 1.078283 |
| C21 | H40 | 1.077081 |
| C22 | C23 | 1.386015 |
| C22 | C24 | 1.388434 |
| C23 | C25 | 1.386084 |
| C23 | H41 | 1.082493 |
| C24 | C26 | 1.385632 |
| C24 | H42 | 1.082695 |
| C25 | H43 | 1.081574 |
| C25 | C27 | 1.385514 |
| C26 | H44 | 1.081598 |
| C26 | C27 | 1.386630 |
Solvation input
| CPCM Dielectric | -0.10667269Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.14776578 | Eh |
| Nuclear Repulsion | 2773.55078729 | Eh |
| Electronic Energy | -4818.69855307 | Eh |
| One Electron Energy | -8293.85206919 | Eh |
| Two Electron Energy | 3475.15351612 | Eh |
| Potential Energy | -4084.17177107 | Eh |
| Kinetic Energy | 2039.02400528 | Eh |
| Virial Ratio | 2.00300328 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.09806 | 16.63520 | -5.46286 |
| y | -6.85173 | 10.97038 | 4.11865 |
| z | 7.61708 | -6.83212 | 0.78496 |
| μ [Debye] | 17.50379 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14776578 | Eh |
| Dispersion correction | -0.02576566 | Eh |
| Final Single Point Energy | -2045.17353144 | Eh |
| CPCM Dielectric | -0.10667269 | Eh |
| Nuclear Repulsion | 2773.55078729 | Eh |
Report data
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