GENERAL INFO
| Title: | difenoconazole_RS_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209806 |
| 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 | 1.734990 |
| Cl2 | C27 | 1.731924 |
| O3 | C10 | 1.431141 |
| O3 | C9 | 1.399770 |
| O4 | C12 | 1.416855 |
| O4 | C9 | 1.395712 |
| O5 | C22 | 1.371648 |
| O5 | C19 | 1.363244 |
| N6 | C11 | 1.439062 |
| N6 | N7 | 1.335728 |
| N6 | C20 | 1.333488 |
| N7 | C21 | 1.306562 |
| N8 | C21 | 1.346789 |
| N8 | C20 | 1.310866 |
| C9 | C11 | 1.529974 |
| C9 | C13 | 1.528299 |
| C10 | C12 | 1.526192 |
| C10 | C14 | 1.512599 |
| C10 | H28 | 1.092637 |
| C11 | H29 | 1.088160 |
| C11 | H30 | 1.088098 |
| C12 | H32 | 1.095447 |
| C12 | H31 | 1.089408 |
| C13 | C15 | 1.393899 |
| C13 | C16 | 1.392313 |
| C14 | H35 | 1.091114 |
| C14 | H34 | 1.090486 |
| C14 | H33 | 1.089981 |
| C15 | C17 | 1.386760 |
| C16 | C18 | 1.382372 |
| C16 | H36 | 1.080175 |
| C17 | C19 | 1.387273 |
| C17 | H37 | 1.081744 |
| C18 | C19 | 1.385970 |
| C18 | H38 | 1.081764 |
| C20 | H39 | 1.077901 |
| C21 | H40 | 1.078562 |
| C22 | C24 | 1.388485 |
| C22 | C23 | 1.386285 |
| C23 | C25 | 1.385817 |
| C23 | H41 | 1.081849 |
| C24 | C26 | 1.385838 |
| C24 | H42 | 1.082132 |
| C25 | C27 | 1.385402 |
| C25 | H43 | 1.081092 |
| C26 | C27 | 1.386094 |
| C26 | H44 | 1.081092 |
Solvation input
| CPCM Dielectric | -0.03351872Eh |
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 | -2044.68957025 | Eh |
| Nuclear Repulsion | 2707.82505281 | Eh |
| Electronic Energy | -4752.51462306 | Eh |
| One Electron Energy | -8185.99792628 | Eh |
| Two Electron Energy | 3433.48330322 | Eh |
| Potential Energy | -4083.39473185 | Eh |
| Kinetic Energy | 2038.70516160 | Eh |
| Virial Ratio | 2.00293540 | |
| Dispersion correction | -0.024893704 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.94389 | -31.93204 | -0.98815 |
| y | 1.54305 | -0.15250 | 1.39055 |
| z | -9.36523 | 8.61641 | -0.74882 |
| μ [Debye] | 4.73539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68957025 | Eh |
| Final Single Point Energy | -2044.71446395 | |
| CPCM Dielectric | -0.03351872 | Eh |
| Nuclear Repulsion | 2707.82505281 | Eh |
| Dispersion correction | -0.024893704 | Eh |
Report data
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