GENERAL INFO
| Title: | difenoconazole_RR_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210181 |
| 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 | 1.730903 |
| Cl2 | C27 | 1.732863 |
| O3 | C10 | 1.431132 |
| O3 | C9 | 1.402009 |
| O4 | C12 | 1.414347 |
| O4 | C9 | 1.388747 |
| O5 | C19 | 1.367143 |
| O5 | C22 | 1.365154 |
| N6 | C11 | 1.438578 |
| N6 | C20 | 1.335975 |
| N6 | N7 | 1.335559 |
| N7 | C21 | 1.307890 |
| N8 | C21 | 1.348160 |
| N8 | C20 | 1.309817 |
| C9 | C11 | 1.531867 |
| C9 | C13 | 1.530586 |
| C10 | C12 | 1.531728 |
| C10 | C14 | 1.510734 |
| C10 | H28 | 1.093938 |
| C11 | H29 | 1.090520 |
| C11 | H30 | 1.089102 |
| C12 | H32 | 1.097343 |
| C12 | H31 | 1.089110 |
| C13 | C16 | 1.395130 |
| C13 | C15 | 1.392107 |
| C14 | H33 | 1.091465 |
| C14 | H34 | 1.091121 |
| C14 | H35 | 1.090393 |
| C15 | C17 | 1.389032 |
| C16 | C18 | 1.381108 |
| C16 | H36 | 1.081139 |
| C17 | C19 | 1.380906 |
| C17 | H37 | 1.082027 |
| C18 | C19 | 1.386721 |
| C18 | H38 | 1.082400 |
| C20 | H39 | 1.078689 |
| C21 | H40 | 1.079190 |
| C22 | C23 | 1.389262 |
| C22 | C24 | 1.388321 |
| C23 | C25 | 1.386496 |
| C23 | H41 | 1.082516 |
| C24 | C26 | 1.384767 |
| C24 | H42 | 1.082387 |
| C25 | C27 | 1.385150 |
| C25 | H43 | 1.081501 |
| C26 | C27 | 1.386303 |
| C26 | H44 | 1.081440 |
Solvation input
| CPCM Dielectric | -0.02869385Eh |
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 | -2044.69490079 | Eh |
| Nuclear Repulsion | 2789.45743425 | Eh |
| Electronic Energy | -4834.15233504 | Eh |
| One Electron Energy | -8350.13453689 | Eh |
| Two Electron Energy | 3515.98220185 | Eh |
| Potential Energy | -4083.39869795 | Eh |
| Kinetic Energy | 2038.70379716 | Eh |
| Virial Ratio | 2.00293868 | |
| Dispersion correction | -0.026083005 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.46674 | -21.83803 | 1.62871 |
| y | -15.06039 | 12.75761 | -2.30278 |
| z | 5.37471 | -4.78970 | 0.58501 |
| μ [Debye] | 7.32186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69490079 | Eh |
| Final Single Point Energy | -2044.7209838 | |
| CPCM Dielectric | -0.02869385 | Eh |
| Nuclear Repulsion | 2789.45743425 | Eh |
| Dispersion correction | -0.026083005 | Eh |
Report data
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