GENERAL INFO
| Title: | difenoconazole_RR_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465365 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734797 |
| Cl2 | C27 | 1.731725 |
| O3 | C10 | 1.435302 |
| O3 | C9 | 1.398887 |
| O4 | C12 | 1.416555 |
| O4 | C9 | 1.389944 |
| O5 | C19 | 1.355297 |
| O5 | C22 | 1.369656 |
| N6 | C11 | 1.448271 |
| N6 | N7 | 1.343304 |
| N6 | C20 | 1.314088 |
| N7 | C21 | 1.293182 |
| N8 | C21 | 1.356078 |
| N8 | H45 | 1.014271 |
| N8 | C20 | 1.324821 |
| C9 | C11 | 1.537451 |
| C9 | C13 | 1.526648 |
| C10 | C12 | 1.525213 |
| C10 | H28 | 1.094362 |
| C10 | C14 | 1.508817 |
| C11 | H30 | 1.089596 |
| C11 | H29 | 1.087485 |
| C12 | H32 | 1.096664 |
| C12 | H31 | 1.089016 |
| C13 | C15 | 1.392711 |
| C13 | C16 | 1.393366 |
| C14 | H33 | 1.090902 |
| C14 | H34 | 1.090291 |
| C14 | H35 | 1.091150 |
| C15 | C17 | 1.387293 |
| C16 | C18 | 1.380677 |
| C16 | H36 | 1.080704 |
| C17 | H37 | 1.081694 |
| C17 | C19 | 1.387544 |
| C18 | C19 | 1.388458 |
| C18 | H38 | 1.082281 |
| C20 | H39 | 1.077528 |
| C21 | H40 | 1.077025 |
| C22 | C24 | 1.388049 |
| C22 | C23 | 1.385653 |
| C23 | H41 | 1.082416 |
| C23 | C25 | 1.386048 |
| C24 | H42 | 1.082743 |
| C24 | C26 | 1.385492 |
| C25 | C27 | 1.385235 |
| C25 | H43 | 1.081582 |
| C26 | C27 | 1.386810 |
| C26 | H44 | 1.081548 |
Solvation input
| CPCM Dielectric | -0.10647129Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| 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 | -2045.14864489 | Eh |
| Nuclear Repulsion | 2774.04098002 | Eh |
| Electronic Energy | -4819.18962491 | Eh |
| One Electron Energy | -8296.17236719 | Eh |
| Two Electron Energy | 3476.98274228 | Eh |
| Potential Energy | -4084.18356090 | Eh |
| Kinetic Energy | 2039.03491602 | Eh |
| Virial Ratio | 2.00299834 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.75166 | 22.14023 | -8.61143 |
| y | -15.10216 | 16.63834 | 1.53618 |
| z | -14.94487 | 10.79013 | -4.15474 |
| μ [Debye] | 24.61457 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14864489 | Eh |
| Dispersion correction | -0.0254414 | Eh |
| Final Single Point Energy | -2045.17408629 | Eh |
| CPCM Dielectric | -0.10647129 | Eh |
| Nuclear Repulsion | 2774.04098002 | Eh |
Report data
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