GENERAL INFO
| Title: | difenoconazole_RS_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209799 |
| 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 | 1.733066 |
| Cl2 | C27 | 1.732284 |
| O3 | C10 | 1.424556 |
| O3 | C9 | 1.390514 |
| O4 | C12 | 1.422338 |
| O4 | C9 | 1.402715 |
| O5 | C22 | 1.370601 |
| O5 | C19 | 1.366550 |
| N6 | C11 | 1.441054 |
| N6 | N7 | 1.336558 |
| N6 | C20 | 1.334504 |
| N7 | C21 | 1.306104 |
| N8 | C21 | 1.346803 |
| N8 | C20 | 1.310286 |
| C9 | C11 | 1.532547 |
| C9 | C13 | 1.526959 |
| C10 | C12 | 1.537845 |
| C10 | C14 | 1.507618 |
| C10 | H28 | 1.095805 |
| C11 | H29 | 1.089837 |
| C11 | H30 | 1.087436 |
| C12 | H32 | 1.092472 |
| C12 | H31 | 1.091679 |
| C13 | C15 | 1.392344 |
| C13 | C16 | 1.392141 |
| C14 | H33 | 1.090830 |
| C14 | H35 | 1.090070 |
| C14 | H34 | 1.090011 |
| C15 | C17 | 1.385456 |
| C16 | C18 | 1.382685 |
| C16 | H36 | 1.080759 |
| C17 | C19 | 1.386745 |
| C17 | H37 | 1.082002 |
| C18 | C19 | 1.384202 |
| C18 | H38 | 1.081715 |
| C20 | H39 | 1.078059 |
| C21 | H40 | 1.078605 |
| C22 | C24 | 1.388899 |
| C22 | C23 | 1.386724 |
| C23 | C25 | 1.385591 |
| C23 | H41 | 1.081885 |
| C24 | C26 | 1.385853 |
| C24 | H42 | 1.082331 |
| C25 | C27 | 1.385521 |
| C25 | H43 | 1.081083 |
| C26 | C27 | 1.385964 |
| C26 | H44 | 1.081047 |
Solvation input
| CPCM Dielectric | -0.03136838Eh |
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 | -2044.68683923 | Eh |
| Nuclear Repulsion | 2792.03512125 | Eh |
| Electronic Energy | -4836.72196048 | Eh |
| One Electron Energy | -8355.15585710 | Eh |
| Two Electron Energy | 3518.43389663 | Eh |
| Potential Energy | -4083.40064387 | Eh |
| Kinetic Energy | 2038.71380464 | Eh |
| Virial Ratio | 2.00292981 | |
| Dispersion correction | -0.026089883 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.07133 | -29.13459 | 1.93673 |
| y | 5.19387 | -3.61612 | 1.57775 |
| z | 10.24689 | -9.64780 | 0.59909 |
| μ [Debye] | 6.52958 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68683923 | Eh |
| Final Single Point Energy | -2044.71292911 | |
| CPCM Dielectric | -0.03136838 | Eh |
| Nuclear Repulsion | 2792.03512125 | Eh |
| Dispersion correction | -0.026089883 | Eh |
Report data
This HTML file
