GENERAL INFO
| Title: | difenoconazole_RR_CONF34_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210103 |
| 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 | 1.730166 |
| Cl2 | C27 | 1.732551 |
| O3 | C10 | 1.430423 |
| O3 | C9 | 1.394015 |
| O4 | C12 | 1.417823 |
| O4 | C9 | 1.401442 |
| O5 | C22 | 1.370535 |
| O5 | C19 | 1.367877 |
| N6 | C11 | 1.437917 |
| N6 | N7 | 1.335607 |
| N6 | C20 | 1.333242 |
| N7 | C21 | 1.306634 |
| N8 | C21 | 1.346179 |
| N8 | C20 | 1.309743 |
| C9 | C11 | 1.531404 |
| C9 | C13 | 1.530347 |
| C10 | C12 | 1.534533 |
| C10 | C14 | 1.511279 |
| C10 | H28 | 1.092546 |
| C11 | H30 | 1.090002 |
| C11 | H29 | 1.088696 |
| C12 | H32 | 1.095785 |
| C12 | H31 | 1.088819 |
| C13 | C16 | 1.394667 |
| C13 | C15 | 1.392996 |
| C14 | H34 | 1.091251 |
| C14 | H35 | 1.090711 |
| C14 | H33 | 1.089391 |
| C15 | C17 | 1.387697 |
| C16 | C18 | 1.382412 |
| C16 | H36 | 1.081122 |
| C17 | C19 | 1.382570 |
| C17 | H37 | 1.081769 |
| C18 | C19 | 1.386897 |
| C18 | H38 | 1.081891 |
| C20 | H39 | 1.078202 |
| C21 | H40 | 1.078665 |
| C22 | C23 | 1.388683 |
| C22 | C24 | 1.386929 |
| C23 | C25 | 1.385978 |
| C23 | H41 | 1.082023 |
| C24 | C26 | 1.385664 |
| C24 | H42 | 1.081980 |
| C25 | C27 | 1.385697 |
| C25 | H43 | 1.081159 |
| C26 | C27 | 1.385641 |
| C26 | H44 | 1.081055 |
Solvation input
| CPCM Dielectric | -0.03383260Eh |
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 | -2044.68590546 | Eh |
| Nuclear Repulsion | 2784.51671545 | Eh |
| Electronic Energy | -4829.20262091 | Eh |
| One Electron Energy | -8340.37394405 | Eh |
| Two Electron Energy | 3511.17132314 | Eh |
| Potential Energy | -4083.39904059 | Eh |
| Kinetic Energy | 2038.71313513 | Eh |
| Virial Ratio | 2.00292968 | |
| Dispersion correction | -0.026098207 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.78347 | -22.53605 | 1.24742 |
| y | -10.13076 | 8.18619 | -1.94457 |
| z | -4.83354 | 3.16723 | -1.66630 |
| μ [Debye] | 7.24031 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68590546 | Eh |
| Final Single Point Energy | -2044.71200366 | |
| CPCM Dielectric | -0.0338326 | Eh |
| Nuclear Repulsion | 2784.51671545 | Eh |
| Dispersion correction | -0.026098207 | Eh |
Report data
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