GENERAL INFO
| Title: | difenoconazole_RS_CONF114_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209936 |
| 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 | 1.734825 |
| Cl2 | C27 | 1.732392 |
| O3 | C10 | 1.428419 |
| O3 | C9 | 1.399172 |
| O4 | C12 | 1.417134 |
| O4 | C9 | 1.393446 |
| O5 | C22 | 1.369041 |
| O5 | C19 | 1.360021 |
| N6 | C11 | 1.438360 |
| N6 | C20 | 1.335294 |
| N6 | N7 | 1.333904 |
| N7 | C21 | 1.308339 |
| N8 | C21 | 1.347642 |
| N8 | C20 | 1.310065 |
| C9 | C11 | 1.536066 |
| C9 | C13 | 1.528035 |
| C10 | C12 | 1.526453 |
| C10 | C14 | 1.512952 |
| C10 | H28 | 1.093014 |
| C11 | H29 | 1.090214 |
| C11 | H30 | 1.088388 |
| C12 | H32 | 1.095453 |
| C12 | H31 | 1.090007 |
| C13 | C15 | 1.393465 |
| C13 | C16 | 1.391956 |
| C14 | H33 | 1.091875 |
| C14 | H35 | 1.090813 |
| C14 | H34 | 1.090801 |
| C15 | C17 | 1.384908 |
| C16 | C18 | 1.384095 |
| C16 | H36 | 1.081039 |
| C17 | C19 | 1.386781 |
| C17 | H37 | 1.082111 |
| C18 | C19 | 1.387155 |
| C18 | H38 | 1.081707 |
| C20 | H39 | 1.079239 |
| C21 | H40 | 1.079138 |
| C22 | C23 | 1.388687 |
| C22 | C24 | 1.385307 |
| C23 | C25 | 1.384921 |
| C23 | H41 | 1.082587 |
| C24 | C26 | 1.386797 |
| C24 | H42 | 1.082265 |
| C25 | C27 | 1.386731 |
| C25 | H43 | 1.081409 |
| C26 | C27 | 1.385071 |
| C26 | H44 | 1.081350 |
Solvation input
| CPCM Dielectric | -0.02982968Eh |
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 | -2044.69706306 | Eh |
| Nuclear Repulsion | 2755.80853612 | Eh |
| Electronic Energy | -4800.50559917 | Eh |
| One Electron Energy | -8282.51886198 | Eh |
| Two Electron Energy | 3482.01326281 | Eh |
| Potential Energy | -4083.39906868 | Eh |
| Kinetic Energy | 2038.70200562 | Eh |
| Virial Ratio | 2.00294062 | |
| Dispersion correction | -0.025208607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.85087 | -24.07285 | 0.77802 |
| y | 2.58181 | -0.86862 | 1.71320 |
| z | 9.90166 | -9.55556 | 0.34609 |
| μ [Debye] | 4.86284 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69706306 | Eh |
| Final Single Point Energy | -2044.72227166 | |
| CPCM Dielectric | -0.02982968 | Eh |
| Nuclear Repulsion | 2755.80853612 | Eh |
| Dispersion correction | -0.025208607 | Eh |
Report data
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