GENERAL INFO
| Title: | difenoconazole_RS_CONF51_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209810 |
| 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 | 1.733572 |
| Cl2 | C27 | 1.731922 |
| O3 | C10 | 1.426221 |
| O3 | C9 | 1.394662 |
| O4 | C12 | 1.421876 |
| O4 | C9 | 1.405036 |
| O5 | C22 | 1.370904 |
| O5 | C19 | 1.364102 |
| N6 | C11 | 1.440422 |
| N6 | N7 | 1.336438 |
| N6 | C20 | 1.334615 |
| N7 | C21 | 1.306279 |
| N8 | C21 | 1.346846 |
| N8 | C20 | 1.310273 |
| C9 | C11 | 1.535135 |
| C9 | C13 | 1.527076 |
| C10 | C12 | 1.523254 |
| C10 | C14 | 1.506438 |
| C10 | H28 | 1.096784 |
| C11 | H30 | 1.089996 |
| C11 | H29 | 1.086427 |
| C12 | H31 | 1.094312 |
| C12 | H32 | 1.090695 |
| C13 | C16 | 1.392209 |
| C13 | C15 | 1.391827 |
| C14 | H34 | 1.090532 |
| C14 | H33 | 1.089869 |
| C14 | H35 | 1.089791 |
| C15 | C17 | 1.386612 |
| C16 | C18 | 1.382007 |
| C16 | H36 | 1.080753 |
| C17 | C19 | 1.387040 |
| C17 | H37 | 1.081836 |
| C18 | C19 | 1.385720 |
| C18 | H38 | 1.081718 |
| C20 | H39 | 1.078020 |
| C21 | H40 | 1.078634 |
| C22 | C23 | 1.388424 |
| C22 | C24 | 1.386729 |
| C23 | C25 | 1.385888 |
| C23 | H41 | 1.082210 |
| C24 | C26 | 1.385645 |
| C24 | H42 | 1.082018 |
| C25 | C27 | 1.386246 |
| C25 | H43 | 1.081120 |
| C26 | C27 | 1.385567 |
| C26 | H44 | 1.081204 |
Solvation input
| CPCM Dielectric | -0.03359581Eh |
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 | -2044.68773466 | Eh |
| Nuclear Repulsion | 2762.01468682 | Eh |
| Electronic Energy | -4806.70242148 | Eh |
| One Electron Energy | -8295.26260768 | Eh |
| Two Electron Energy | 3488.56018620 | Eh |
| Potential Energy | -4083.39079016 | Eh |
| Kinetic Energy | 2038.70305549 | Eh |
| Virial Ratio | 2.00293553 | |
| Dispersion correction | -0.025169590 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.50166 | -30.77939 | 1.72227 |
| y | 1.80903 | 0.01180 | 1.82083 |
| z | -11.97050 | 11.24633 | -0.72417 |
| μ [Debye] | 6.63115 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68773466 | Eh |
| Final Single Point Energy | -2044.71290425 | |
| CPCM Dielectric | -0.03359581 | Eh |
| Nuclear Repulsion | 2762.01468682 | Eh |
| Dispersion correction | -0.025169590 | Eh |
Report data
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