GENERAL INFO
| Title: | difenoconazole_RS_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209808 |
| 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 | 1.732888 |
| Cl2 | C27 | 1.732049 |
| O3 | C10 | 1.424468 |
| O3 | C9 | 1.391702 |
| O4 | C12 | 1.421864 |
| O4 | C9 | 1.402321 |
| O5 | C22 | 1.372700 |
| O5 | C19 | 1.364926 |
| N6 | C11 | 1.439894 |
| N6 | N7 | 1.337012 |
| N6 | C20 | 1.335075 |
| N7 | C21 | 1.306623 |
| N8 | C21 | 1.347243 |
| N8 | C20 | 1.310305 |
| C9 | C11 | 1.532027 |
| C9 | C13 | 1.526606 |
| C10 | C12 | 1.538172 |
| C10 | C14 | 1.508516 |
| C10 | H28 | 1.095535 |
| C11 | H29 | 1.089893 |
| C11 | H30 | 1.087306 |
| C12 | H32 | 1.092567 |
| C12 | H31 | 1.091618 |
| C13 | C15 | 1.392770 |
| C13 | C16 | 1.391652 |
| C14 | H33 | 1.090866 |
| C14 | H34 | 1.090003 |
| C14 | H35 | 1.089920 |
| C15 | C17 | 1.384363 |
| C16 | C18 | 1.383981 |
| C16 | H36 | 1.080776 |
| C17 | C19 | 1.386749 |
| C17 | H37 | 1.081849 |
| C18 | C19 | 1.386395 |
| C18 | H38 | 1.081537 |
| C20 | H39 | 1.078054 |
| C21 | H40 | 1.078721 |
| C22 | C24 | 1.388607 |
| C22 | C23 | 1.386410 |
| C23 | C25 | 1.386512 |
| C23 | H41 | 1.082120 |
| C24 | C26 | 1.385173 |
| C24 | H42 | 1.082401 |
| C25 | C27 | 1.385395 |
| C25 | H43 | 1.081434 |
| C26 | C27 | 1.386861 |
| C26 | H44 | 1.081158 |
Solvation input
| CPCM Dielectric | -0.03326894Eh |
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 | -2044.68806387 | Eh |
| Nuclear Repulsion | 2762.32504201 | Eh |
| Electronic Energy | -4807.01310588 | Eh |
| One Electron Energy | -8295.68088488 | Eh |
| Two Electron Energy | 3488.66777900 | Eh |
| Potential Energy | -4083.38362471 | Eh |
| Kinetic Energy | 2038.69556084 | Eh |
| Virial Ratio | 2.00293938 | |
| Dispersion correction | -0.025316862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.24299 | -22.33983 | 0.90315 |
| y | 5.21877 | -3.34140 | 1.87737 |
| z | 9.83018 | -8.81282 | 1.01736 |
| μ [Debye] | 5.89304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68806387 | Eh |
| Final Single Point Energy | -2044.71338074 | |
| CPCM Dielectric | -0.03326894 | Eh |
| Nuclear Repulsion | 2762.32504201 | Eh |
| Dispersion correction | -0.025316862 | Eh |
Report data
This HTML file
