GENERAL INFO
| Title: | difenoconazole_RR_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438506 |
| 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 | 1.733768 |
| Cl2 | C27 | 1.732515 |
| O3 | C9 | 1.401246 |
| O3 | C10 | 1.431434 |
| O4 | C12 | 1.413244 |
| O4 | C9 | 1.391730 |
| O5 | C19 | 1.362925 |
| O5 | C22 | 1.366077 |
| N6 | C11 | 1.439872 |
| N6 | C20 | 1.336303 |
| N6 | N7 | 1.335096 |
| N7 | C21 | 1.307493 |
| N8 | C20 | 1.311028 |
| N8 | C21 | 1.348323 |
| C9 | C13 | 1.527521 |
| C9 | C11 | 1.534297 |
| C10 | C14 | 1.510523 |
| C10 | C12 | 1.528676 |
| C10 | H28 | 1.094288 |
| C11 | H30 | 1.090196 |
| C11 | H29 | 1.087799 |
| C12 | H31 | 1.089256 |
| C12 | H32 | 1.097198 |
| C13 | C16 | 1.391647 |
| C13 | C15 | 1.393145 |
| C14 | H34 | 1.090270 |
| C14 | H33 | 1.090997 |
| C14 | H35 | 1.091365 |
| C15 | C17 | 1.385208 |
| C16 | H36 | 1.080503 |
| C16 | C18 | 1.383238 |
| C17 | H37 | 1.082210 |
| C17 | C19 | 1.387100 |
| C18 | C19 | 1.384025 |
| C18 | H38 | 1.082092 |
| C20 | H39 | 1.078585 |
| C21 | H40 | 1.079120 |
| C22 | C24 | 1.387339 |
| C22 | C23 | 1.389484 |
| C23 | H41 | 1.082651 |
| C23 | C25 | 1.385862 |
| C24 | H42 | 1.082528 |
| C24 | C26 | 1.385419 |
| C25 | H43 | 1.081581 |
| C25 | C27 | 1.385971 |
| C26 | H44 | 1.081519 |
| C26 | C27 | 1.385839 |
Solvation input
| CPCM Dielectric | -0.02743377Eh |
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 | -2044.69696102 | Eh |
| Nuclear Repulsion | 2789.05206507 | Eh |
| Electronic Energy | -4833.74902608 | Eh |
| One Electron Energy | -8349.16879377 | Eh |
| Two Electron Energy | 3515.41976768 | Eh |
| Potential Energy | -4083.39641569 | Eh |
| Kinetic Energy | 2038.69945468 | Eh |
| Virial Ratio | 2.00294183 | |
| Dispersion correction | -0.026106836 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.64982 | -27.64413 | 2.00570 |
| y | -7.17106 | 5.50204 | -1.66902 |
| z | 14.15416 | -13.81819 | 0.33596 |
| μ [Debye] | 6.68706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69696102 | Eh |
| Final Single Point Energy | -2044.72306785 | |
| CPCM Dielectric | -0.02743377 | Eh |
| Nuclear Repulsion | 2789.05206507 | Eh |
| Dispersion correction | -0.026106836 | Eh |
Report data
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