GENERAL INFO
| Title: | difenoconazole_RS_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209941 |
| 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 | 1.735980 |
| Cl2 | C27 | 1.731910 |
| O3 | C10 | 1.429424 |
| O3 | C9 | 1.400706 |
| O4 | C12 | 1.416098 |
| O4 | C9 | 1.394817 |
| O5 | C22 | 1.367353 |
| O5 | C19 | 1.359576 |
| N6 | C11 | 1.437522 |
| N6 | C20 | 1.336237 |
| N6 | N7 | 1.333364 |
| N7 | C21 | 1.308237 |
| N8 | C21 | 1.347673 |
| N8 | C20 | 1.309704 |
| C9 | C11 | 1.538451 |
| C9 | C13 | 1.528786 |
| C10 | C12 | 1.523091 |
| C10 | C14 | 1.514546 |
| C10 | H28 | 1.092756 |
| C11 | H30 | 1.089789 |
| C11 | H29 | 1.087844 |
| C12 | H32 | 1.095889 |
| C12 | H31 | 1.089664 |
| C13 | C15 | 1.393496 |
| C13 | C16 | 1.392518 |
| C14 | H34 | 1.091805 |
| C14 | H33 | 1.090867 |
| C14 | H35 | 1.090680 |
| C15 | C17 | 1.386604 |
| C16 | C18 | 1.382316 |
| C16 | H36 | 1.080154 |
| C17 | C19 | 1.387401 |
| C17 | H37 | 1.082014 |
| C18 | C19 | 1.386107 |
| C18 | H38 | 1.082144 |
| C20 | H39 | 1.079230 |
| C21 | H40 | 1.079032 |
| C22 | C24 | 1.388690 |
| C22 | C23 | 1.386889 |
| C23 | C25 | 1.385711 |
| C23 | H41 | 1.082401 |
| C24 | C26 | 1.385615 |
| C24 | H42 | 1.082605 |
| C25 | C27 | 1.385667 |
| C25 | H43 | 1.081506 |
| C26 | C27 | 1.386384 |
| C26 | H44 | 1.081423 |
Solvation input
| CPCM Dielectric | -0.02993798Eh |
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 | -2044.69662245 | Eh |
| Nuclear Repulsion | 2761.75169166 | Eh |
| Electronic Energy | -4806.44831411 | Eh |
| One Electron Energy | -8294.44989893 | Eh |
| Two Electron Energy | 3488.00158482 | Eh |
| Potential Energy | -4083.39353822 | Eh |
| Kinetic Energy | 2038.69691577 | Eh |
| Virial Ratio | 2.00294291 | |
| Dispersion correction | -0.025377298 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.16471 | -31.35523 | 0.80949 |
| y | 1.47350 | 0.32940 | 1.80290 |
| z | -9.41388 | 9.27116 | -0.14272 |
| μ [Debye] | 5.03642 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69662245 | Eh |
| Final Single Point Energy | -2044.72199975 | |
| CPCM Dielectric | -0.02993798 | Eh |
| Nuclear Repulsion | 2761.75169166 | Eh |
| Dispersion correction | -0.025377298 | Eh |
Report data
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