GENERAL INFO
| Title: | difenoconazole_RR_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210160 |
| 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 | 1.735113 |
| Cl2 | C27 | 1.732070 |
| O3 | C10 | 1.426122 |
| O3 | C9 | 1.399655 |
| O4 | C12 | 1.417215 |
| O4 | C9 | 1.398851 |
| O5 | C22 | 1.368680 |
| O5 | C19 | 1.359881 |
| N6 | C11 | 1.439180 |
| N6 | C20 | 1.336010 |
| N6 | N7 | 1.334245 |
| N7 | C21 | 1.307913 |
| N8 | C21 | 1.347806 |
| N8 | C20 | 1.310088 |
| C9 | C11 | 1.540832 |
| C9 | C13 | 1.523605 |
| C10 | C12 | 1.518026 |
| C10 | C14 | 1.515436 |
| C10 | H28 | 1.091539 |
| C11 | H29 | 1.090294 |
| C11 | H30 | 1.088614 |
| C12 | H31 | 1.095481 |
| C12 | H32 | 1.090333 |
| C13 | C16 | 1.393423 |
| C13 | C15 | 1.392553 |
| C14 | H33 | 1.091441 |
| C14 | H35 | 1.090950 |
| C14 | H34 | 1.090465 |
| C15 | C17 | 1.387028 |
| C16 | C18 | 1.382061 |
| C16 | H36 | 1.080381 |
| C17 | C19 | 1.386730 |
| C17 | H37 | 1.081870 |
| C18 | C19 | 1.386584 |
| C18 | H38 | 1.082114 |
| C20 | H39 | 1.079191 |
| C21 | H40 | 1.079100 |
| C22 | C23 | 1.388924 |
| C22 | C24 | 1.385808 |
| C23 | C25 | 1.385163 |
| C23 | H41 | 1.082596 |
| C24 | C26 | 1.386484 |
| C24 | H42 | 1.082267 |
| C25 | C27 | 1.386649 |
| C25 | H43 | 1.081403 |
| C26 | C27 | 1.385255 |
| C26 | H44 | 1.081386 |
Solvation input
| CPCM Dielectric | -0.02964544Eh |
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 | -2044.69629629 | Eh |
| Nuclear Repulsion | 2764.03724528 | Eh |
| Electronic Energy | -4808.73354157 | Eh |
| One Electron Energy | -8298.94602701 | Eh |
| Two Electron Energy | 3490.21248544 | Eh |
| Potential Energy | -4083.39617950 | Eh |
| Kinetic Energy | 2038.69988322 | Eh |
| Virial Ratio | 2.00294129 | |
| Dispersion correction | -0.025536640 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.75318 | -25.97230 | 0.78088 |
| y | -3.42877 | 1.69928 | -1.72949 |
| z | -9.61258 | 9.63399 | 0.02141 |
| μ [Debye] | 4.82364 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69629629 | Eh |
| Final Single Point Energy | -2044.72183293 | |
| CPCM Dielectric | -0.02964544 | Eh |
| Nuclear Repulsion | 2764.03724528 | Eh |
| Dispersion correction | -0.025536640 | Eh |
Report data
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