GENERAL INFO
| Title: | difenoconazole_RR_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210095 |
| 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 | 1.730885 |
| Cl2 | C27 | 1.732280 |
| O3 | C10 | 1.433151 |
| O3 | C9 | 1.403935 |
| O4 | C12 | 1.415242 |
| O4 | C9 | 1.392134 |
| O5 | C22 | 1.371735 |
| O5 | C19 | 1.365213 |
| N6 | C11 | 1.438837 |
| N6 | N7 | 1.336299 |
| N6 | C20 | 1.333740 |
| N7 | C21 | 1.307191 |
| N8 | C21 | 1.346008 |
| N8 | C20 | 1.309661 |
| C9 | C11 | 1.531105 |
| C9 | C13 | 1.530134 |
| C10 | C12 | 1.533396 |
| C10 | C14 | 1.511111 |
| C10 | H28 | 1.093003 |
| C11 | H29 | 1.090297 |
| C11 | H30 | 1.088524 |
| C12 | H32 | 1.096847 |
| C12 | H31 | 1.088600 |
| C13 | C16 | 1.394187 |
| C13 | C15 | 1.392847 |
| C14 | H35 | 1.090935 |
| C14 | H33 | 1.090916 |
| C14 | H34 | 1.089945 |
| C15 | C17 | 1.387079 |
| C16 | C18 | 1.382598 |
| C16 | H36 | 1.080906 |
| C17 | C19 | 1.384245 |
| C17 | H37 | 1.081608 |
| C18 | C19 | 1.387359 |
| C18 | H38 | 1.081601 |
| C20 | H39 | 1.078394 |
| C21 | H40 | 1.079015 |
| C22 | C24 | 1.388940 |
| C22 | C23 | 1.386697 |
| C23 | C25 | 1.386061 |
| C23 | H41 | 1.082203 |
| C24 | C26 | 1.385696 |
| C24 | H42 | 1.082440 |
| C25 | C27 | 1.385594 |
| C25 | H43 | 1.081394 |
| C26 | C27 | 1.386512 |
| C26 | H44 | 1.081368 |
Solvation input
| CPCM Dielectric | -0.03536802Eh |
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 | -2044.68635477 | Eh |
| Nuclear Repulsion | 2770.92468258 | Eh |
| Electronic Energy | -4815.61103736 | Eh |
| One Electron Energy | -8313.08847034 | Eh |
| Two Electron Energy | 3497.47743299 | Eh |
| Potential Energy | -4083.38499841 | Eh |
| Kinetic Energy | 2038.69864364 | Eh |
| Virial Ratio | 2.00293703 | |
| Dispersion correction | -0.025832794 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.25619 | -17.73776 | 0.51843 |
| y | -8.42469 | 6.06775 | -2.35694 |
| z | 8.82677 | -7.72767 | 1.09910 |
| μ [Debye] | 6.74030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68635477 | Eh |
| Final Single Point Energy | -2044.71218757 | |
| CPCM Dielectric | -0.03536802 | Eh |
| Nuclear Repulsion | 2770.92468258 | Eh |
| Dispersion correction | -0.025832794 | Eh |
Report data
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