GENERAL INFO
| Title: | difenoconazole_RR_CONF54_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210088 |
| 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 | 1.733253 |
| Cl2 | C27 | 1.732013 |
| O3 | C10 | 1.428138 |
| O3 | C9 | 1.397074 |
| O4 | C12 | 1.418950 |
| O4 | C9 | 1.398706 |
| O5 | C22 | 1.372990 |
| O5 | C19 | 1.364441 |
| N6 | C11 | 1.438032 |
| N6 | N7 | 1.334989 |
| N6 | C20 | 1.333531 |
| N7 | C21 | 1.306908 |
| N8 | C21 | 1.345739 |
| N8 | C20 | 1.308707 |
| C9 | C11 | 1.534565 |
| C9 | C13 | 1.528554 |
| C10 | C12 | 1.536368 |
| C10 | C14 | 1.511887 |
| C10 | H28 | 1.092201 |
| C11 | H29 | 1.089158 |
| C11 | H30 | 1.088209 |
| C12 | H32 | 1.095772 |
| C12 | H31 | 1.088955 |
| C13 | C15 | 1.392992 |
| C13 | C16 | 1.392344 |
| C14 | H33 | 1.090959 |
| C14 | H34 | 1.090763 |
| C14 | H35 | 1.089626 |
| C15 | C17 | 1.384758 |
| C16 | C18 | 1.383625 |
| C16 | H36 | 1.080513 |
| C17 | C19 | 1.386036 |
| C17 | H37 | 1.081788 |
| C18 | C19 | 1.386783 |
| C18 | H38 | 1.081531 |
| C20 | H39 | 1.078714 |
| C21 | H40 | 1.078437 |
| C22 | C24 | 1.388376 |
| C22 | C23 | 1.385439 |
| C23 | C25 | 1.386497 |
| C23 | H41 | 1.081900 |
| C24 | C26 | 1.385201 |
| C24 | H42 | 1.082201 |
| C25 | C27 | 1.385172 |
| C25 | H43 | 1.081003 |
| C26 | C27 | 1.386474 |
| C26 | H44 | 1.081080 |
Solvation input
| CPCM Dielectric | -0.03529373Eh |
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 | -2044.68738544 | Eh |
| Nuclear Repulsion | 2789.59732314 | Eh |
| Electronic Energy | -4834.28470857 | Eh |
| One Electron Energy | -8350.01457666 | Eh |
| Two Electron Energy | 3515.72986808 | Eh |
| Potential Energy | -4083.41208610 | Eh |
| Kinetic Energy | 2038.72470067 | Eh |
| Virial Ratio | 2.00292471 | |
| Dispersion correction | -0.026541247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.01853 | -18.41872 | 0.59981 |
| y | -5.42436 | 3.58725 | -1.83711 |
| z | -5.50085 | 5.26198 | -0.23887 |
| μ [Debye] | 4.94954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68738544 | Eh |
| Final Single Point Energy | -2044.71392669 | |
| CPCM Dielectric | -0.03529373 | Eh |
| Nuclear Repulsion | 2789.59732314 | Eh |
| Dispersion correction | -0.026541247 | Eh |
Report data
This HTML file
