GENERAL INFO
| Title: | difenoconazole_RS_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209887 |
| 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 | 1.731506 |
| Cl2 | C27 | 1.732731 |
| O3 | C10 | 1.430535 |
| O3 | C9 | 1.400224 |
| O4 | C12 | 1.414519 |
| O4 | C9 | 1.388668 |
| O5 | C22 | 1.366377 |
| O5 | C19 | 1.364436 |
| N6 | C11 | 1.438059 |
| N6 | C20 | 1.336547 |
| N6 | N7 | 1.335148 |
| N7 | C21 | 1.307582 |
| N8 | C21 | 1.348667 |
| N8 | C20 | 1.309208 |
| C9 | C11 | 1.531847 |
| C9 | C13 | 1.529990 |
| C10 | C12 | 1.536365 |
| C10 | C14 | 1.511370 |
| C10 | H28 | 1.093967 |
| C11 | H29 | 1.090515 |
| C11 | H30 | 1.089163 |
| C12 | H32 | 1.095167 |
| C12 | H31 | 1.090177 |
| C13 | C16 | 1.394576 |
| C13 | C15 | 1.392954 |
| C14 | H33 | 1.091657 |
| C14 | H34 | 1.090759 |
| C14 | H35 | 1.090660 |
| C15 | C17 | 1.387647 |
| C16 | C18 | 1.381732 |
| C16 | H36 | 1.081309 |
| C17 | C19 | 1.382676 |
| C17 | H37 | 1.082035 |
| C18 | C19 | 1.387132 |
| C18 | H38 | 1.082362 |
| C20 | H39 | 1.078683 |
| C21 | H40 | 1.079009 |
| C22 | C24 | 1.389147 |
| C22 | C23 | 1.387410 |
| C23 | C25 | 1.385412 |
| C23 | H41 | 1.082377 |
| C24 | C26 | 1.385742 |
| C24 | H42 | 1.082481 |
| C25 | C27 | 1.385947 |
| C25 | H43 | 1.081430 |
| C26 | C27 | 1.385704 |
| C26 | H44 | 1.081489 |
Solvation input
| CPCM Dielectric | -0.02885140Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2044.69559096 | Eh |
| Nuclear Repulsion | 2769.56607365 | Eh |
| Electronic Energy | -4814.26166461 | Eh |
| One Electron Energy | -8310.35395014 | Eh |
| Two Electron Energy | 3496.09228553 | Eh |
| Potential Energy | -4083.39741018 | Eh |
| Kinetic Energy | 2038.70181922 | Eh |
| Virial Ratio | 2.00293999 | |
| Dispersion correction | -0.025377928 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.74600 | -26.26511 | 1.48089 |
| y | 7.95665 | -6.15512 | 1.80154 |
| z | -9.41580 | 7.95962 | -1.45618 |
| μ [Debye] | 6.98834 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69559096 | Eh |
| Final Single Point Energy | -2044.72096889 | |
| CPCM Dielectric | -0.0288514 | Eh |
| Nuclear Repulsion | 2769.56607365 | Eh |
| Dispersion correction | -0.025377928 | Eh |
Report data
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