GENERAL INFO
| Title: | difenoconazole_RS_CONF36_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209896 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733751 |
| Cl2 | C27 | 1.732115 |
| O3 | C10 | 1.423084 |
| O3 | C9 | 1.388949 |
| O4 | C12 | 1.420451 |
| O4 | C9 | 1.400489 |
| O5 | C22 | 1.368529 |
| O5 | C19 | 1.360170 |
| N6 | C11 | 1.439872 |
| N6 | C20 | 1.335856 |
| N6 | N7 | 1.334674 |
| N7 | C21 | 1.307382 |
| N8 | C21 | 1.348039 |
| N8 | C20 | 1.311004 |
| C9 | C11 | 1.531613 |
| C9 | C13 | 1.527492 |
| C10 | C12 | 1.537274 |
| C10 | C14 | 1.508186 |
| C10 | H28 | 1.096295 |
| C11 | H29 | 1.090351 |
| C11 | H30 | 1.087485 |
| C12 | H32 | 1.093084 |
| C12 | H31 | 1.092465 |
| C13 | C16 | 1.392422 |
| C13 | C15 | 1.392065 |
| C14 | H35 | 1.091170 |
| C14 | H34 | 1.090547 |
| C14 | H33 | 1.090386 |
| C15 | C17 | 1.386255 |
| C16 | C18 | 1.382376 |
| C16 | H36 | 1.080829 |
| C17 | C19 | 1.387540 |
| C17 | H37 | 1.081785 |
| C18 | C19 | 1.386177 |
| C18 | H38 | 1.082147 |
| C20 | H39 | 1.078509 |
| C21 | H40 | 1.079056 |
| C22 | C24 | 1.388829 |
| C22 | C23 | 1.385725 |
| C23 | C25 | 1.386570 |
| C23 | H41 | 1.082295 |
| C24 | C26 | 1.385159 |
| C24 | H42 | 1.082587 |
| C25 | C27 | 1.385190 |
| C25 | H43 | 1.081412 |
| C26 | C27 | 1.386707 |
| C26 | H44 | 1.081450 |
Solvation input
| CPCM Dielectric | -0.02892474Eh |
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 | -2044.69848267 | Eh |
| Nuclear Repulsion | 2762.51701576 | Eh |
| Electronic Energy | -4807.21549843 | Eh |
| One Electron Energy | -8296.10587856 | Eh |
| Two Electron Energy | 3488.89038012 | Eh |
| Potential Energy | -4083.40124671 | Eh |
| Kinetic Energy | 2038.70276404 | Eh |
| Virial Ratio | 2.00294095 | |
| Dispersion correction | -0.025130543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.44409 | -27.26934 | 1.17476 |
| y | 4.77102 | -2.84015 | 1.93086 |
| z | 10.93814 | -10.31655 | 0.62159 |
| μ [Debye] | 5.95815 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69848267 | Eh |
| CPCM Dielectric | -0.02892474 | Eh |
| Nuclear Repulsion | 2762.51701576 | Eh |
| Dispersion correction | -0.025130543 | Eh |
Report data
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