GENERAL INFO
| Title: | difenoconazole_RS_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209817 |
| 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 | 1.733212 |
| Cl2 | C27 | 1.731868 |
| O3 | C10 | 1.431796 |
| O3 | C9 | 1.403278 |
| O4 | C12 | 1.418920 |
| O4 | C9 | 1.398120 |
| O5 | C22 | 1.370711 |
| O5 | C19 | 1.364293 |
| N6 | C11 | 1.440539 |
| N6 | N7 | 1.336317 |
| N6 | C20 | 1.334530 |
| N7 | C21 | 1.306322 |
| N8 | C21 | 1.346808 |
| N8 | C20 | 1.310316 |
| C9 | C11 | 1.535235 |
| C9 | C13 | 1.527013 |
| C10 | C12 | 1.521862 |
| C10 | C14 | 1.513613 |
| C10 | H28 | 1.091881 |
| C11 | H29 | 1.090199 |
| C11 | H30 | 1.086577 |
| C12 | H32 | 1.095086 |
| C12 | H31 | 1.088947 |
| C13 | C16 | 1.392232 |
| C13 | C15 | 1.391842 |
| C14 | H34 | 1.091680 |
| C14 | H33 | 1.090451 |
| C14 | H35 | 1.090030 |
| C15 | C17 | 1.386616 |
| C16 | C18 | 1.382064 |
| C16 | H36 | 1.080639 |
| C17 | C19 | 1.387112 |
| C17 | H37 | 1.081880 |
| C18 | C19 | 1.385510 |
| C18 | H38 | 1.081698 |
| C20 | H39 | 1.078071 |
| C21 | H40 | 1.078633 |
| C22 | C23 | 1.388460 |
| C22 | C24 | 1.386771 |
| C23 | C25 | 1.385911 |
| C23 | H41 | 1.082204 |
| C24 | C26 | 1.385622 |
| C24 | H42 | 1.082034 |
| C25 | C27 | 1.386170 |
| C25 | H43 | 1.081148 |
| C26 | C27 | 1.385601 |
| C26 | H44 | 1.081241 |
Solvation input
| CPCM Dielectric | -0.03374977Eh |
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 | -2044.68718733 | Eh |
| Nuclear Repulsion | 2761.79516264 | Eh |
| Electronic Energy | -4806.48234996 | Eh |
| One Electron Energy | -8294.87403297 | Eh |
| Two Electron Energy | 3488.39168300 | Eh |
| Potential Energy | -4083.38939069 | Eh |
| Kinetic Energy | 2038.70220336 | Eh |
| Virial Ratio | 2.00293568 | |
| Dispersion correction | -0.025318116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.23333 | -29.59395 | 1.63937 |
| y | 0.44878 | 1.23559 | 1.68436 |
| z | 11.86648 | -10.74281 | 1.12366 |
| μ [Debye] | 6.62198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68718733 | Eh |
| Final Single Point Energy | -2044.71250544 | |
| CPCM Dielectric | -0.03374977 | Eh |
| Nuclear Repulsion | 2761.79516264 | Eh |
| Dispersion correction | -0.025318116 | Eh |
Report data
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