GENERAL INFO
| Title: | difenoconazole_RR_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210091 |
| 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 | 1.732857 |
| Cl2 | C27 | 1.732028 |
| O3 | C10 | 1.433642 |
| O3 | C9 | 1.402230 |
| O4 | C12 | 1.415621 |
| O4 | C9 | 1.394638 |
| O5 | C22 | 1.370582 |
| O5 | C19 | 1.366906 |
| N6 | C11 | 1.441531 |
| N6 | N7 | 1.336315 |
| N6 | C20 | 1.334004 |
| N7 | C21 | 1.306030 |
| N8 | C21 | 1.346697 |
| N8 | C20 | 1.310504 |
| C9 | C11 | 1.533498 |
| C9 | C13 | 1.527265 |
| C10 | C12 | 1.529353 |
| C10 | C14 | 1.509573 |
| C10 | H28 | 1.093193 |
| C11 | H30 | 1.089697 |
| C11 | H29 | 1.087271 |
| C12 | H32 | 1.096393 |
| C12 | H31 | 1.088646 |
| C13 | C15 | 1.392756 |
| C13 | C16 | 1.391706 |
| C14 | H35 | 1.091056 |
| C14 | H33 | 1.090435 |
| C14 | H34 | 1.089736 |
| C15 | C17 | 1.385222 |
| C16 | C18 | 1.383091 |
| C16 | H36 | 1.080474 |
| C17 | C19 | 1.386499 |
| C17 | H37 | 1.082045 |
| C18 | C19 | 1.383844 |
| C18 | H38 | 1.081640 |
| C20 | H39 | 1.078012 |
| C21 | H40 | 1.078633 |
| C22 | C23 | 1.388978 |
| C22 | C24 | 1.386572 |
| C23 | C25 | 1.385893 |
| C23 | H41 | 1.082284 |
| C24 | C26 | 1.385641 |
| C24 | H42 | 1.081789 |
| C25 | C27 | 1.385895 |
| C25 | H43 | 1.081062 |
| C26 | C27 | 1.385377 |
| C26 | H44 | 1.081020 |
Solvation input
| CPCM Dielectric | -0.03138246Eh |
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 | -2044.68630326 | Eh |
| Nuclear Repulsion | 2800.51590815 | Eh |
| Electronic Energy | -4845.20221141 | Eh |
| One Electron Energy | -8372.15947240 | Eh |
| Two Electron Energy | 3526.95726099 | Eh |
| Potential Energy | -4083.40732009 | Eh |
| Kinetic Energy | 2038.72101683 | Eh |
| Virial Ratio | 2.00292599 | |
| Dispersion correction | -0.026567144 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.31425 | -27.28469 | 2.02956 |
| y | -7.01272 | 5.34197 | -1.67075 |
| z | 14.20098 | -13.83995 | 0.36104 |
| μ [Debye] | 6.74457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68630326 | Eh |
| Final Single Point Energy | -2044.7128704 | |
| CPCM Dielectric | -0.03138246 | Eh |
| Nuclear Repulsion | 2800.51590815 | Eh |
| Dispersion correction | -0.026567144 | Eh |
Report data
This HTML file
