GENERAL INFO
| Title: | difenoconazole_RS_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438323 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.736167 |
| Cl2 | C27 | 1.732187 |
| O3 | C9 | 1.399571 |
| O3 | C10 | 1.430151 |
| O4 | C12 | 1.415354 |
| O4 | C9 | 1.392809 |
| O5 | C22 | 1.369191 |
| O5 | C19 | 1.359266 |
| N6 | C11 | 1.438548 |
| N6 | C20 | 1.334898 |
| N6 | N7 | 1.334103 |
| N7 | C21 | 1.308243 |
| N8 | C20 | 1.309885 |
| N8 | C21 | 1.347370 |
| C9 | C11 | 1.535469 |
| C9 | C13 | 1.528619 |
| C10 | C12 | 1.527338 |
| C10 | C14 | 1.512917 |
| C10 | H28 | 1.093370 |
| C11 | H29 | 1.088194 |
| C11 | H30 | 1.089520 |
| C12 | H32 | 1.095818 |
| C12 | H31 | 1.089746 |
| C13 | C16 | 1.391416 |
| C13 | C15 | 1.394248 |
| C14 | H33 | 1.090990 |
| C14 | H34 | 1.091532 |
| C14 | H35 | 1.092571 |
| C15 | C17 | 1.384198 |
| C16 | C18 | 1.384837 |
| C16 | H36 | 1.080385 |
| C17 | H37 | 1.082172 |
| C17 | C19 | 1.387366 |
| C18 | C19 | 1.386779 |
| C18 | H38 | 1.081804 |
| C20 | H39 | 1.078876 |
| C21 | H40 | 1.078796 |
| C22 | C23 | 1.388563 |
| C22 | C24 | 1.385835 |
| C23 | H41 | 1.082774 |
| C23 | C25 | 1.385382 |
| C24 | H42 | 1.082424 |
| C24 | C26 | 1.387106 |
| C25 | H43 | 1.081344 |
| C25 | C27 | 1.387170 |
| C26 | H44 | 1.081859 |
| C26 | C27 | 1.385325 |
Solvation input
| CPCM Dielectric | -0.03037196Eh |
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 | -2044.69759301 | Eh |
| Nuclear Repulsion | 2755.41988154 | Eh |
| Electronic Energy | -4800.11747455 | Eh |
| One Electron Energy | -8281.75141157 | Eh |
| Two Electron Energy | 3481.63393703 | Eh |
| Potential Energy | -4083.39516926 | Eh |
| Kinetic Energy | 2038.69757625 | Eh |
| Virial Ratio | 2.00294306 | |
| Dispersion correction | -0.025251142 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.34614 | -24.65184 | 0.69430 |
| y | 0.58846 | 1.16305 | 1.75151 |
| z | -8.34466 | 8.02201 | -0.32265 |
| μ [Debye] | 4.85873 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69759301 | Eh |
| Final Single Point Energy | -2044.72284415 | |
| CPCM Dielectric | -0.03037196 | Eh |
| Nuclear Repulsion | 2755.41988154 | Eh |
| Dispersion correction | -0.025251142 | Eh |
Report data
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