GENERAL INFO
| Title: | difenoconazole_RS_CONF164_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209906 |
| 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 | 1.731325 |
| Cl2 | C27 | 1.732171 |
| O3 | C10 | 1.431238 |
| O3 | C9 | 1.402638 |
| O4 | C12 | 1.414511 |
| O4 | C9 | 1.387105 |
| O5 | C22 | 1.369954 |
| O5 | C19 | 1.358928 |
| N6 | C11 | 1.437894 |
| N6 | C20 | 1.336730 |
| N6 | N7 | 1.334816 |
| N7 | C21 | 1.307772 |
| N8 | C21 | 1.348290 |
| N8 | C20 | 1.309863 |
| C9 | C11 | 1.533995 |
| C9 | C13 | 1.531168 |
| C10 | C12 | 1.531558 |
| C10 | C14 | 1.512478 |
| C10 | H28 | 1.093449 |
| C11 | H29 | 1.089676 |
| C11 | H30 | 1.089610 |
| C12 | H32 | 1.095639 |
| C12 | H31 | 1.089866 |
| C13 | C16 | 1.395912 |
| C13 | C15 | 1.393217 |
| C14 | H34 | 1.091767 |
| C14 | H35 | 1.090822 |
| C14 | H33 | 1.090623 |
| C15 | C17 | 1.389587 |
| C16 | C18 | 1.380609 |
| C16 | H36 | 1.081290 |
| C17 | C19 | 1.385525 |
| C17 | H37 | 1.081783 |
| C18 | C19 | 1.387965 |
| C18 | H38 | 1.082213 |
| C20 | H39 | 1.079318 |
| C21 | H40 | 1.079189 |
| C22 | C24 | 1.388796 |
| C22 | C23 | 1.385765 |
| C23 | C25 | 1.386661 |
| C23 | H41 | 1.082359 |
| C24 | C26 | 1.385086 |
| C24 | H42 | 1.082801 |
| C25 | C27 | 1.385219 |
| C25 | H43 | 1.081570 |
| C26 | C27 | 1.386942 |
| C26 | H44 | 1.081420 |
Solvation input
| CPCM Dielectric | -0.03254637Eh |
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 | -2044.69532859 | Eh |
| Nuclear Repulsion | 2773.70062027 | Eh |
| Electronic Energy | -4818.39594886 | Eh |
| One Electron Energy | -8318.48145777 | Eh |
| Two Electron Energy | 3500.08550890 | Eh |
| Potential Energy | -4083.38290211 | Eh |
| Kinetic Energy | 2038.68757352 | Eh |
| Virial Ratio | 2.00294687 | |
| Dispersion correction | -0.025384524 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.01839 | -30.19586 | 0.82253 |
| y | 6.89429 | -5.00365 | 1.89064 |
| z | -10.06394 | 8.22888 | -1.83506 |
| μ [Debye] | 7.01579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69532859 | Eh |
| Final Single Point Energy | -2044.72071312 | |
| CPCM Dielectric | -0.03254637 | Eh |
| Nuclear Repulsion | 2773.70062027 | Eh |
| Dispersion correction | -0.025384524 | Eh |
Report data
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