GENERAL INFO
| Title: | difenoconazole_RR_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210076 |
| 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 | 1.732991 |
| Cl2 | C27 | 1.732154 |
| O3 | C10 | 1.432732 |
| O3 | C9 | 1.402382 |
| O4 | C12 | 1.415660 |
| O4 | C9 | 1.394623 |
| O5 | C22 | 1.370919 |
| O5 | C19 | 1.368434 |
| N6 | C11 | 1.441563 |
| N6 | N7 | 1.336446 |
| N6 | C20 | 1.334696 |
| N7 | C21 | 1.306393 |
| N8 | C21 | 1.346674 |
| N8 | C20 | 1.310350 |
| C9 | C11 | 1.534617 |
| C9 | C13 | 1.526682 |
| C10 | C12 | 1.528101 |
| C10 | C14 | 1.509905 |
| C10 | H28 | 1.093555 |
| C11 | H30 | 1.089744 |
| C11 | H29 | 1.087227 |
| C12 | H32 | 1.096768 |
| C12 | H31 | 1.088638 |
| C13 | C16 | 1.392420 |
| C13 | C15 | 1.392260 |
| C14 | H33 | 1.090971 |
| C14 | H34 | 1.090928 |
| C14 | H35 | 1.089898 |
| C15 | C17 | 1.385639 |
| C16 | C18 | 1.382498 |
| C16 | H36 | 1.080246 |
| C17 | C19 | 1.383911 |
| C17 | H37 | 1.081770 |
| C18 | C19 | 1.385969 |
| C18 | H38 | 1.081889 |
| C20 | H39 | 1.078064 |
| C21 | H40 | 1.078904 |
| C22 | C24 | 1.389357 |
| C22 | C23 | 1.386722 |
| C23 | C25 | 1.385710 |
| C23 | H41 | 1.082048 |
| C24 | C26 | 1.385694 |
| C24 | H42 | 1.082912 |
| C25 | C27 | 1.385603 |
| C25 | H43 | 1.081218 |
| C26 | C27 | 1.386127 |
| C26 | H44 | 1.081296 |
Solvation input
| CPCM Dielectric | -0.03112484Eh |
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 | -2044.68605718 | Eh |
| Nuclear Repulsion | 2811.20506565 | Eh |
| Electronic Energy | -4855.89112283 | Eh |
| One Electron Energy | -8393.49731319 | Eh |
| Two Electron Energy | 3537.60619035 | Eh |
| Potential Energy | -4083.39896845 | Eh |
| Kinetic Energy | 2038.71291127 | Eh |
| Virial Ratio | 2.00292986 | |
| Dispersion correction | -0.027001594 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.85974 | -20.00634 | 1.85340 |
| y | -11.78611 | 9.94489 | -1.84122 |
| z | 11.24894 | -10.68181 | 0.56713 |
| μ [Debye] | 6.79512 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68605718 | Eh |
| Final Single Point Energy | -2044.71305877 | |
| CPCM Dielectric | -0.03112484 | Eh |
| Nuclear Repulsion | 2811.20506565 | Eh |
| Dispersion correction | -0.027001594 | Eh |
Report data
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