GENERAL INFO
| Title: | difenoconazole_RR_CONF72_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210073 |
| 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 | 1.734795 |
| Cl2 | C27 | 1.732062 |
| O3 | C10 | 1.428623 |
| O3 | C9 | 1.401634 |
| O4 | C12 | 1.415151 |
| O4 | C9 | 1.398332 |
| O5 | C22 | 1.371809 |
| O5 | C19 | 1.363269 |
| N6 | C11 | 1.438719 |
| N6 | N7 | 1.336545 |
| N6 | C20 | 1.333831 |
| N7 | C21 | 1.306477 |
| N8 | C21 | 1.346763 |
| N8 | C20 | 1.310019 |
| C9 | C11 | 1.534015 |
| C9 | C13 | 1.525373 |
| C10 | C12 | 1.516893 |
| C10 | C14 | 1.507655 |
| C10 | H28 | 1.096799 |
| C11 | H30 | 1.088564 |
| C11 | H29 | 1.088193 |
| C12 | H32 | 1.097176 |
| C12 | H31 | 1.088624 |
| C13 | C15 | 1.393646 |
| C13 | C16 | 1.392746 |
| C14 | H33 | 1.090709 |
| C14 | H35 | 1.090488 |
| C14 | H34 | 1.089704 |
| C15 | C17 | 1.387034 |
| C16 | C18 | 1.382239 |
| C16 | H36 | 1.079998 |
| C17 | C19 | 1.387035 |
| C17 | H37 | 1.081677 |
| C18 | C19 | 1.386209 |
| C18 | H38 | 1.081701 |
| C20 | H39 | 1.077705 |
| C21 | H40 | 1.078590 |
| C22 | C24 | 1.388504 |
| C22 | C23 | 1.386402 |
| C23 | C25 | 1.385785 |
| C23 | H41 | 1.081784 |
| C24 | C26 | 1.385930 |
| C24 | H42 | 1.082118 |
| C25 | C27 | 1.385341 |
| C25 | H43 | 1.081013 |
| C26 | C27 | 1.386072 |
| C26 | H44 | 1.081032 |
Solvation input
| CPCM Dielectric | -0.03274647Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68913123 | Eh |
| Nuclear Repulsion | 2702.92620750 | Eh |
| Electronic Energy | -4747.61533873 | Eh |
| One Electron Energy | -8176.27344887 | Eh |
| Two Electron Energy | 3428.65811014 | Eh |
| Potential Energy | -4083.40038793 | Eh |
| Kinetic Energy | 2038.71125670 | Eh |
| Virial Ratio | 2.00293218 | |
| Dispersion correction | -0.024333446 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.62680 | -32.07907 | -0.45227 |
| y | -10.90041 | 9.41779 | -1.48262 |
| z | 3.25349 | -3.91416 | -0.66067 |
| μ [Debye] | 4.28290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68913123 | Eh |
| Final Single Point Energy | -2044.71346467 | |
| CPCM Dielectric | -0.03274647 | Eh |
| Nuclear Repulsion | 2702.9262075 | Eh |
| Dispersion correction | -0.024333446 | Eh |
Report data
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