GENERAL INFO
| Title: | difenoconazole_RR_CONF16_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465224 |
| 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 | 1.735344 |
| Cl2 | C27 | 1.731600 |
| O3 | C9 | 1.395513 |
| O3 | C10 | 1.434080 |
| O4 | C12 | 1.416963 |
| O4 | C9 | 1.393219 |
| O5 | C22 | 1.372004 |
| O5 | C19 | 1.355017 |
| N6 | C11 | 1.447916 |
| N6 | N7 | 1.335960 |
| N6 | C20 | 1.324008 |
| N7 | C21 | 1.318982 |
| N7 | H45 | 1.015849 |
| N8 | C21 | 1.322332 |
| N8 | C20 | 1.321855 |
| C9 | C11 | 1.532782 |
| C9 | C13 | 1.524768 |
| C10 | H28 | 1.094323 |
| C10 | C14 | 1.509131 |
| C10 | C12 | 1.526468 |
| C11 | H30 | 1.089241 |
| C11 | H29 | 1.088731 |
| C12 | H32 | 1.096282 |
| C12 | H31 | 1.088923 |
| C13 | C16 | 1.393864 |
| C13 | C15 | 1.392747 |
| C14 | H34 | 1.091218 |
| C14 | H35 | 1.090814 |
| C14 | H33 | 1.090136 |
| C15 | C17 | 1.387217 |
| C16 | C18 | 1.380408 |
| C16 | H36 | 1.080568 |
| C17 | H37 | 1.081875 |
| C17 | C19 | 1.387862 |
| C18 | H38 | 1.082291 |
| C18 | C19 | 1.388477 |
| C20 | H39 | 1.078471 |
| C21 | H40 | 1.078313 |
| C22 | C24 | 1.387694 |
| C22 | C23 | 1.384499 |
| C23 | C25 | 1.386675 |
| C23 | H41 | 1.082523 |
| C24 | C26 | 1.385055 |
| C24 | H42 | 1.082962 |
| C25 | H43 | 1.081544 |
| C25 | C27 | 1.385331 |
| C26 | H44 | 1.081623 |
| C26 | C27 | 1.387183 |
Solvation input
| CPCM Dielectric | -0.10317467Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.13959960 | Eh |
| Nuclear Repulsion | 2733.67318806 | Eh |
| Electronic Energy | -4778.81278766 | Eh |
| One Electron Energy | -8213.45665764 | Eh |
| Two Electron Energy | 3434.64386997 | Eh |
| Potential Energy | -4084.17166713 | Eh |
| Kinetic Energy | 2039.03206753 | Eh |
| Virial Ratio | 2.00299531 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.36499 | -21.58314 | 7.78185 |
| y | 4.17178 | -3.87663 | 0.29515 |
| z | -18.31628 | 19.30894 | 0.99266 |
| μ [Debye] | 19.95428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1395996 | Eh |
| Dispersion correction | -0.02521478 | Eh |
| Final Single Point Energy | -2045.16481438 | Eh |
| CPCM Dielectric | -0.10317467 | Eh |
| Nuclear Repulsion | 2733.67318806 | Eh |
Report data
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