GENERAL INFO
| Title: | difenoconazole_RR_CONF132_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465383 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734165 |
| Cl2 | C27 | 1.732485 |
| O3 | C9 | 1.400378 |
| O3 | C10 | 1.435648 |
| O4 | C9 | 1.394788 |
| O4 | C12 | 1.418594 |
| O5 | C19 | 1.361606 |
| O5 | C22 | 1.373196 |
| N6 | N7 | 1.346200 |
| N6 | C11 | 1.447417 |
| N6 | C20 | 1.314019 |
| N7 | C21 | 1.293461 |
| N8 | H45 | 1.014293 |
| N8 | C21 | 1.356042 |
| N8 | C20 | 1.324571 |
| C9 | C11 | 1.536394 |
| C9 | C13 | 1.526468 |
| C10 | H28 | 1.093825 |
| C10 | C14 | 1.508342 |
| C10 | C12 | 1.523428 |
| C11 | H29 | 1.086717 |
| C11 | H30 | 1.088981 |
| C12 | H32 | 1.096317 |
| C12 | H31 | 1.088370 |
| C13 | C15 | 1.394790 |
| C13 | C16 | 1.391318 |
| C14 | H35 | 1.090641 |
| C14 | H34 | 1.090787 |
| C14 | H33 | 1.089722 |
| C15 | C17 | 1.383319 |
| C16 | C18 | 1.385015 |
| C16 | H36 | 1.080315 |
| C17 | H37 | 1.082071 |
| C17 | C19 | 1.387743 |
| C18 | C19 | 1.386871 |
| C18 | H38 | 1.081465 |
| C20 | H39 | 1.077550 |
| C21 | H40 | 1.076927 |
| C22 | C23 | 1.388284 |
| C22 | C24 | 1.385388 |
| C23 | H41 | 1.082594 |
| C23 | C25 | 1.385668 |
| C24 | H42 | 1.082166 |
| C24 | C26 | 1.386523 |
| C25 | C27 | 1.386798 |
| C25 | H43 | 1.081302 |
| C26 | H44 | 1.081340 |
| C26 | C27 | 1.385335 |
Solvation input
| CPCM Dielectric | -0.12214301Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14228079 | Eh |
| Nuclear Repulsion | 2788.94200350 | Eh |
| Electronic Energy | -4834.08428429 | Eh |
| One Electron Energy | -8325.25856553 | Eh |
| Two Electron Energy | 3491.17428124 | Eh |
| Potential Energy | -4084.15548282 | Eh |
| Kinetic Energy | 2039.01320203 | Eh |
| Virial Ratio | 2.00300590 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.78033 | 16.41783 | -6.36250 |
| y | -9.83326 | 12.97068 | 3.13742 |
| z | -13.50111 | 9.93063 | -3.57048 |
| μ [Debye] | 20.18661 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14228079 | Eh |
| Dispersion correction | -0.02578928 | Eh |
| Final Single Point Energy | -2045.16807007 | Eh |
| CPCM Dielectric | -0.12214301 | Eh |
| Nuclear Repulsion | 2788.9420035 | Eh |
Report data
This HTML file
