GENERAL INFO
| Title: | difenoconazole_RR_CONF43_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210096 |
| 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 | 1.731043 |
| Cl2 | C27 | 1.732031 |
| O3 | C10 | 1.433144 |
| O3 | C9 | 1.404141 |
| O4 | C12 | 1.415461 |
| O4 | C9 | 1.392178 |
| O5 | C22 | 1.372830 |
| O5 | C19 | 1.363851 |
| N6 | C11 | 1.438582 |
| N6 | N7 | 1.335649 |
| N6 | C20 | 1.333489 |
| N7 | C21 | 1.306730 |
| N8 | C21 | 1.346137 |
| N8 | C20 | 1.309506 |
| C9 | C11 | 1.530362 |
| C9 | C13 | 1.529607 |
| C10 | C12 | 1.533205 |
| C10 | C14 | 1.510559 |
| C10 | H28 | 1.092879 |
| C11 | H29 | 1.090091 |
| C11 | H30 | 1.088584 |
| C12 | H32 | 1.096714 |
| C12 | H31 | 1.088598 |
| C13 | C16 | 1.393339 |
| C13 | C15 | 1.393090 |
| C14 | H33 | 1.091062 |
| C14 | H34 | 1.090790 |
| C14 | H35 | 1.089866 |
| C15 | C17 | 1.386413 |
| C16 | C18 | 1.383049 |
| C16 | H36 | 1.080991 |
| C17 | C19 | 1.385095 |
| C17 | H37 | 1.081831 |
| C18 | C19 | 1.387397 |
| C18 | H38 | 1.081416 |
| C20 | H39 | 1.078194 |
| C21 | H40 | 1.078698 |
| C22 | C24 | 1.388325 |
| C22 | C23 | 1.385482 |
| C23 | C25 | 1.386423 |
| C23 | H41 | 1.081911 |
| C24 | C26 | 1.385450 |
| C24 | H42 | 1.082350 |
| C25 | C27 | 1.385217 |
| C25 | H43 | 1.081082 |
| C26 | C27 | 1.386674 |
| C26 | H44 | 1.081101 |
Solvation input
| CPCM Dielectric | -0.03533945Eh |
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 | -2044.68634247 | Eh |
| Nuclear Repulsion | 2771.10008953 | Eh |
| Electronic Energy | -4815.78643200 | Eh |
| One Electron Energy | -8313.51532392 | Eh |
| Two Electron Energy | 3497.72889192 | Eh |
| Potential Energy | -4083.40021947 | Eh |
| Kinetic Energy | 2038.71387700 | Eh |
| Virial Ratio | 2.00292953 | |
| Dispersion correction | -0.025836715 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.55286 | -18.03971 | 0.51316 |
| y | -8.58917 | 6.25048 | -2.33868 |
| z | 8.73625 | -7.59896 | 1.13730 |
| μ [Debye] | 6.73755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68634247 | Eh |
| Final Single Point Energy | -2044.71217919 | |
| CPCM Dielectric | -0.03533945 | Eh |
| Nuclear Repulsion | 2771.10008953 | Eh |
| Dispersion correction | -0.025836715 | Eh |
Report data
This HTML file
