GENERAL INFO
| Title: | difenoconazole_RS_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209903 |
| 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 | 1.730266 |
| Cl2 | C27 | 1.732178 |
| O3 | C10 | 1.422382 |
| O3 | C9 | 1.383630 |
| O4 | C12 | 1.421030 |
| O4 | C9 | 1.402848 |
| O5 | C22 | 1.367440 |
| O5 | C19 | 1.361207 |
| N6 | C11 | 1.438142 |
| N6 | C20 | 1.336658 |
| N6 | N7 | 1.334285 |
| N7 | C21 | 1.307211 |
| N8 | C21 | 1.348344 |
| N8 | C20 | 1.309645 |
| C9 | C11 | 1.532325 |
| C9 | C13 | 1.531291 |
| C10 | C12 | 1.536884 |
| C10 | C14 | 1.507699 |
| C10 | H28 | 1.096965 |
| C11 | H29 | 1.089755 |
| C11 | H30 | 1.089725 |
| C12 | H32 | 1.092675 |
| C12 | H31 | 1.092662 |
| C13 | C16 | 1.394857 |
| C13 | C15 | 1.394332 |
| C14 | H33 | 1.091107 |
| C14 | H35 | 1.090512 |
| C14 | H34 | 1.090314 |
| C15 | C17 | 1.387746 |
| C16 | C18 | 1.382380 |
| C16 | H36 | 1.081415 |
| C17 | C19 | 1.384081 |
| C17 | H37 | 1.082023 |
| C18 | C19 | 1.387914 |
| C18 | H38 | 1.081969 |
| C20 | H39 | 1.079152 |
| C21 | H40 | 1.078968 |
| C22 | C23 | 1.388954 |
| C22 | C24 | 1.386492 |
| C23 | C25 | 1.385479 |
| C23 | H41 | 1.082530 |
| C24 | C26 | 1.385980 |
| C24 | H42 | 1.082310 |
| C25 | C27 | 1.386293 |
| C25 | H43 | 1.081495 |
| C26 | C27 | 1.385522 |
| C26 | H44 | 1.081443 |
Solvation input
| CPCM Dielectric | -0.03258547Eh |
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 | -2044.69545007 | Eh |
| Nuclear Repulsion | 2767.87751058 | Eh |
| Electronic Energy | -4812.57296065 | Eh |
| One Electron Energy | -8306.51051761 | Eh |
| Two Electron Energy | 3493.93755697 | Eh |
| Potential Energy | -4083.39876845 | Eh |
| Kinetic Energy | 2038.70331838 | Eh |
| Virial Ratio | 2.00293919 | |
| Dispersion correction | -0.025509447 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.57351 | -25.55550 | 0.01801 |
| y | 10.30672 | -7.86287 | 2.44385 |
| z | 4.28560 | -3.54251 | 0.74309 |
| μ [Debye] | 6.49274 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69545007 | Eh |
| Final Single Point Energy | -2044.72095951 | |
| CPCM Dielectric | -0.03258547 | Eh |
| Nuclear Repulsion | 2767.87751058 | Eh |
| Dispersion correction | -0.025509447 | Eh |
Report data
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