GENERAL INFO
| Title: | difenoconazole_RS_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209862 |
| 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 | 1.733002 |
| Cl2 | C27 | 1.732018 |
| O3 | C10 | 1.427920 |
| O3 | C9 | 1.399633 |
| O4 | C12 | 1.414383 |
| O4 | C9 | 1.398682 |
| O5 | C22 | 1.368257 |
| O5 | C19 | 1.360360 |
| N6 | C11 | 1.439336 |
| N6 | C20 | 1.336227 |
| N6 | N7 | 1.335082 |
| N7 | C21 | 1.307499 |
| N8 | C21 | 1.348443 |
| N8 | C20 | 1.310623 |
| C9 | C11 | 1.543182 |
| C9 | C13 | 1.518472 |
| C10 | C12 | 1.519657 |
| C10 | C14 | 1.509006 |
| C10 | H28 | 1.096022 |
| C11 | H29 | 1.091446 |
| C11 | H30 | 1.087433 |
| C12 | H31 | 1.097439 |
| C12 | H32 | 1.089408 |
| C13 | C15 | 1.393436 |
| C13 | C16 | 1.391265 |
| C14 | H33 | 1.091335 |
| C14 | H35 | 1.090997 |
| C14 | H34 | 1.090067 |
| C15 | C17 | 1.383922 |
| C16 | C18 | 1.384372 |
| C16 | H36 | 1.080354 |
| C17 | C19 | 1.386768 |
| C17 | H37 | 1.082034 |
| C18 | C19 | 1.386514 |
| C18 | H38 | 1.081763 |
| C20 | H39 | 1.078343 |
| C21 | H40 | 1.078958 |
| C22 | C23 | 1.388599 |
| C22 | C24 | 1.385970 |
| C23 | C25 | 1.385125 |
| C23 | H41 | 1.082615 |
| C24 | C26 | 1.386306 |
| C24 | H42 | 1.082319 |
| C25 | C27 | 1.386698 |
| C25 | H43 | 1.081404 |
| C26 | C27 | 1.385353 |
| C26 | H44 | 1.081415 |
Solvation input
| CPCM Dielectric | -0.03045488Eh |
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 | -2044.69757270 | Eh |
| Nuclear Repulsion | 2738.52582386 | Eh |
| Electronic Energy | -4783.22339655 | Eh |
| One Electron Energy | -8248.36746351 | Eh |
| Two Electron Energy | 3465.14406696 | Eh |
| Potential Energy | -4083.39697547 | Eh |
| Kinetic Energy | 2038.69940278 | Eh |
| Virial Ratio | 2.00294216 | |
| Dispersion correction | -0.024651538 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.77143 | -27.00900 | 1.76244 |
| y | -0.24340 | 1.41153 | 1.16813 |
| z | 10.10913 | -8.72002 | 1.38912 |
| μ [Debye] | 6.43048 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.6975727 | Eh |
| Final Single Point Energy | -2044.72222423 | |
| CPCM Dielectric | -0.03045488 | Eh |
| Nuclear Repulsion | 2738.52582386 | Eh |
| Dispersion correction | -0.024651538 | Eh |
Report data
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