GENERAL INFO
| Title: | difenoconazole_RS_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438294 |
| 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 | 1.734445 |
| Cl2 | C27 | 1.732214 |
| O3 | C9 | 1.402087 |
| O3 | C10 | 1.431009 |
| O4 | C9 | 1.391848 |
| O4 | C12 | 1.414871 |
| O5 | C22 | 1.367847 |
| O5 | C19 | 1.360740 |
| N6 | N7 | 1.334989 |
| N6 | C11 | 1.439362 |
| N6 | C20 | 1.336318 |
| N7 | C21 | 1.307454 |
| N8 | C20 | 1.310591 |
| N8 | C21 | 1.348275 |
| C9 | C13 | 1.526947 |
| C9 | C11 | 1.534527 |
| C10 | C14 | 1.513497 |
| C10 | H28 | 1.093048 |
| C10 | C12 | 1.528220 |
| C11 | H30 | 1.089884 |
| C11 | H29 | 1.087239 |
| C12 | H32 | 1.095552 |
| C12 | H31 | 1.089758 |
| C13 | C16 | 1.390579 |
| C13 | C15 | 1.393558 |
| C14 | H35 | 1.090536 |
| C14 | H33 | 1.091359 |
| C14 | H34 | 1.090461 |
| C15 | C17 | 1.383661 |
| C16 | C18 | 1.384543 |
| C16 | H36 | 1.080390 |
| C17 | H37 | 1.081915 |
| C17 | C19 | 1.387405 |
| C18 | C19 | 1.386293 |
| C18 | H38 | 1.081838 |
| C20 | H39 | 1.078165 |
| C21 | H40 | 1.078941 |
| C22 | C23 | 1.388688 |
| C22 | C24 | 1.386418 |
| C23 | C25 | 1.384869 |
| C23 | H41 | 1.082405 |
| C24 | H42 | 1.082263 |
| C24 | C26 | 1.386016 |
| C25 | H43 | 1.081120 |
| C25 | C27 | 1.386213 |
| C26 | H44 | 1.081325 |
| C26 | C27 | 1.385157 |
Solvation input
| CPCM Dielectric | -0.02875971Eh |
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 | -2044.69789017 | Eh |
| Nuclear Repulsion | 2753.13394868 | Eh |
| Electronic Energy | -4797.83183885 | Eh |
| One Electron Energy | -8277.29124227 | Eh |
| Two Electron Energy | 3479.45940342 | Eh |
| Potential Energy | -4083.40054437 | Eh |
| Kinetic Energy | 2038.70265420 | Eh |
| Virial Ratio | 2.00294071 | |
| Dispersion correction | -0.025175840 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.18889 | -24.96048 | 1.22842 |
| y | -0.33301 | 1.90423 | 1.57122 |
| z | -9.55701 | 8.34520 | -1.21181 |
| μ [Debye] | 5.93183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69789017 | Eh |
| Final Single Point Energy | -2044.72306601 | |
| CPCM Dielectric | -0.02875971 | Eh |
| Nuclear Repulsion | 2753.13394868 | Eh |
| Dispersion correction | -0.025175840 | Eh |
Report data
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