GENERAL INFO
| Title: | difenoconazole_RS_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209847 |
| 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 | 1.733067 |
| Cl2 | C27 | 1.732224 |
| O3 | C10 | 1.426641 |
| O3 | C9 | 1.393294 |
| O4 | C12 | 1.416616 |
| O4 | C9 | 1.395281 |
| O5 | C22 | 1.367129 |
| O5 | C19 | 1.359373 |
| N6 | C11 | 1.438195 |
| N6 | C20 | 1.336000 |
| N6 | N7 | 1.334331 |
| N7 | C21 | 1.307531 |
| N8 | C21 | 1.348591 |
| N8 | C20 | 1.311244 |
| C9 | C11 | 1.531174 |
| C9 | C13 | 1.528586 |
| C10 | C12 | 1.527719 |
| C10 | C14 | 1.513021 |
| C10 | H28 | 1.093439 |
| C11 | H30 | 1.090422 |
| C11 | H29 | 1.088160 |
| C12 | H32 | 1.095375 |
| C12 | H31 | 1.089925 |
| C13 | C16 | 1.393207 |
| C13 | C15 | 1.392914 |
| C14 | H34 | 1.091526 |
| C14 | H33 | 1.091107 |
| C14 | H35 | 1.090445 |
| C15 | C17 | 1.387482 |
| C16 | C18 | 1.382058 |
| C16 | H36 | 1.081284 |
| C17 | C19 | 1.387044 |
| C17 | H37 | 1.081912 |
| C18 | C19 | 1.386751 |
| C18 | H38 | 1.082061 |
| C20 | H39 | 1.078472 |
| C21 | H40 | 1.079015 |
| C22 | C24 | 1.388795 |
| C22 | C23 | 1.386529 |
| C23 | C25 | 1.385720 |
| C23 | H41 | 1.082166 |
| C24 | C26 | 1.385811 |
| C24 | H42 | 1.082407 |
| C25 | C27 | 1.385406 |
| C25 | H43 | 1.081306 |
| C26 | C27 | 1.386171 |
| C26 | H44 | 1.081381 |
Solvation input
| CPCM Dielectric | -0.03027269Eh |
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 | -2044.69847156 | Eh |
| Nuclear Repulsion | 2707.89527150 | Eh |
| Electronic Energy | -4752.59374306 | Eh |
| One Electron Energy | -8186.37466710 | Eh |
| Two Electron Energy | 3433.78092404 | Eh |
| Potential Energy | -4083.39559684 | Eh |
| Kinetic Energy | 2038.69712528 | Eh |
| Virial Ratio | 2.00294372 | |
| Dispersion correction | -0.024756943 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.37350 | -32.63456 | -0.26106 |
| y | 6.58778 | -4.29303 | 2.29475 |
| z | 2.88195 | -2.68279 | 0.19916 |
| μ [Debye] | 5.89220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69847156 | Eh |
| Final Single Point Energy | -2044.7232285 | |
| CPCM Dielectric | -0.03027269 | Eh |
| Nuclear Repulsion | 2707.8952715 | Eh |
| Dispersion correction | -0.024756943 | Eh |
Report data
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