GENERAL INFO
| Title: | difenoconazole_RR_CONF106_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210122 |
| 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 | 1.731748 |
| Cl2 | C27 | 1.731929 |
| O3 | C10 | 1.425156 |
| O3 | C9 | 1.398941 |
| O4 | C12 | 1.417378 |
| O4 | C9 | 1.402209 |
| O5 | C22 | 1.371132 |
| O5 | C19 | 1.364282 |
| N6 | C11 | 1.437946 |
| N6 | N7 | 1.335937 |
| N6 | C20 | 1.334497 |
| N7 | C21 | 1.306908 |
| N8 | C21 | 1.347196 |
| N8 | C20 | 1.310059 |
| C9 | C11 | 1.535505 |
| C9 | C13 | 1.524080 |
| C10 | C12 | 1.515464 |
| C10 | C14 | 1.507692 |
| C10 | H28 | 1.097685 |
| C11 | H30 | 1.089633 |
| C11 | H29 | 1.087345 |
| C12 | H32 | 1.096537 |
| C12 | H31 | 1.088720 |
| C13 | C15 | 1.394132 |
| C13 | C16 | 1.391748 |
| C14 | H33 | 1.090561 |
| C14 | H35 | 1.090295 |
| C14 | H34 | 1.089857 |
| C15 | C17 | 1.384844 |
| C16 | C18 | 1.384741 |
| C16 | H36 | 1.080573 |
| C17 | C19 | 1.386370 |
| C17 | H37 | 1.081837 |
| C18 | C19 | 1.386638 |
| C18 | H38 | 1.081674 |
| C20 | H39 | 1.077958 |
| C21 | H40 | 1.078636 |
| C22 | C23 | 1.388526 |
| C22 | C24 | 1.386876 |
| C23 | C25 | 1.385854 |
| C23 | H41 | 1.082173 |
| C24 | C26 | 1.385655 |
| C24 | H42 | 1.082035 |
| C25 | C27 | 1.386123 |
| C25 | H43 | 1.081122 |
| C26 | C27 | 1.385623 |
| C26 | H44 | 1.081209 |
Solvation input
| CPCM Dielectric | -0.03405153Eh |
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 | -2044.68901756 | Eh |
| Nuclear Repulsion | 2693.83608321 | Eh |
| Electronic Energy | -4738.52510077 | Eh |
| One Electron Energy | -8158.21832464 | Eh |
| Two Electron Energy | 3419.69322387 | Eh |
| Potential Energy | -4083.39402241 | Eh |
| Kinetic Energy | 2038.70500485 | Eh |
| Virial Ratio | 2.00293520 | |
| Dispersion correction | -0.024120893 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.93111 | -24.16486 | -1.23375 |
| y | 1.21653 | -1.42766 | -0.21114 |
| z | -8.06666 | 6.77501 | -1.29166 |
| μ [Debye] | 4.57178 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68901756 | Eh |
| Final Single Point Energy | -2044.71313845 | |
| CPCM Dielectric | -0.03405153 | Eh |
| Nuclear Repulsion | 2693.83608321 | Eh |
| Dispersion correction | -0.024120893 | Eh |
Report data
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