GENERAL INFO
| Title: | difenoconazole_RS_CONF110_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209839 |
| 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 | 1.733693 |
| Cl2 | C27 | 1.731827 |
| O3 | C10 | 1.430288 |
| O3 | C9 | 1.401665 |
| O4 | C12 | 1.418150 |
| O4 | C9 | 1.395463 |
| O5 | C22 | 1.370794 |
| O5 | C19 | 1.363690 |
| N6 | C11 | 1.436525 |
| N6 | N7 | 1.335318 |
| N6 | C20 | 1.333688 |
| N7 | C21 | 1.308055 |
| N8 | C21 | 1.346885 |
| N8 | C20 | 1.309862 |
| C9 | C11 | 1.534338 |
| C9 | C13 | 1.527408 |
| C10 | C12 | 1.523537 |
| C10 | C14 | 1.513523 |
| C10 | H28 | 1.092159 |
| C11 | H30 | 1.088620 |
| C11 | H29 | 1.087554 |
| C12 | H32 | 1.094989 |
| C12 | H31 | 1.089150 |
| C13 | C15 | 1.394543 |
| C13 | C16 | 1.391535 |
| C14 | H34 | 1.091310 |
| C14 | H33 | 1.090785 |
| C14 | H35 | 1.089994 |
| C15 | C17 | 1.384054 |
| C16 | C18 | 1.384955 |
| C16 | H36 | 1.080944 |
| C17 | C19 | 1.386589 |
| C17 | H37 | 1.081836 |
| C18 | C19 | 1.386554 |
| C18 | H38 | 1.081625 |
| C20 | H39 | 1.078422 |
| C21 | H40 | 1.078628 |
| C22 | C24 | 1.388584 |
| C22 | C23 | 1.387193 |
| C23 | C25 | 1.385282 |
| C23 | H41 | 1.082060 |
| C24 | C26 | 1.386143 |
| C24 | H42 | 1.082158 |
| C25 | C27 | 1.385836 |
| C25 | H43 | 1.081248 |
| C26 | C27 | 1.386047 |
| C26 | H44 | 1.081185 |
Solvation input
| CPCM Dielectric | -0.03396497Eh |
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 | -2044.68919347 | Eh |
| Nuclear Repulsion | 2697.51164072 | Eh |
| Electronic Energy | -4742.20083419 | Eh |
| One Electron Energy | -8165.40108726 | Eh |
| Two Electron Energy | 3423.20025307 | Eh |
| Potential Energy | -4083.38427484 | Eh |
| Kinetic Energy | 2038.69508137 | Eh |
| Virial Ratio | 2.00294017 | |
| Dispersion correction | -0.024813480 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.07107 | -28.03354 | -0.96247 |
| y | 3.56740 | -1.98467 | 1.58273 |
| z | 7.93901 | -8.02883 | -0.08982 |
| μ [Debye] | 4.71395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68919347 | Eh |
| Final Single Point Energy | -2044.71400695 | |
| CPCM Dielectric | -0.03396497 | Eh |
| Nuclear Repulsion | 2697.51164072 | Eh |
| Dispersion correction | -0.024813480 | Eh |
Report data
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