GENERAL INFO
| Title: | propiconazole_RR_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207279 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.729383 |
| Cl2 | C21 | 1.728594 |
| O3 | C9 | 1.428193 |
| O3 | C8 | 1.391148 |
| O4 | C10 | 1.416033 |
| O4 | C8 | 1.396991 |
| N5 | C12 | 1.437083 |
| N5 | C20 | 1.335577 |
| N5 | N6 | 1.334537 |
| N6 | C22 | 1.307983 |
| N7 | C22 | 1.348030 |
| N7 | C20 | 1.310258 |
| C8 | C13 | 1.531885 |
| C8 | C12 | 1.531289 |
| C9 | C10 | 1.536344 |
| C9 | C11 | 1.517223 |
| C9 | H23 | 1.094608 |
| C10 | H24 | 1.096713 |
| C10 | H25 | 1.089236 |
| C11 | C14 | 1.525234 |
| C11 | H27 | 1.095034 |
| C11 | H26 | 1.093332 |
| C12 | H28 | 1.090329 |
| C12 | H29 | 1.089329 |
| C13 | C15 | 1.393881 |
| C13 | C16 | 1.393286 |
| C14 | C17 | 1.520468 |
| C14 | H30 | 1.094946 |
| C14 | H31 | 1.094236 |
| C15 | C18 | 1.388620 |
| C16 | C19 | 1.383404 |
| C16 | H32 | 1.081427 |
| C17 | H35 | 1.091794 |
| C17 | H34 | 1.091641 |
| C17 | H33 | 1.090934 |
| C18 | C21 | 1.382297 |
| C18 | H36 | 1.081000 |
| C19 | C21 | 1.383469 |
| C19 | H37 | 1.080899 |
| C20 | H38 | 1.078705 |
| C22 | H39 | 1.078984 |
Solvation input
| CPCM Dielectric | -0.02482745Eh |
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 | -1817.04167148 | Eh |
| Nuclear Repulsion | 2223.54522418 | Eh |
| Electronic Energy | -4040.58689565 | Eh |
| One Electron Energy | -6913.10062605 | Eh |
| Two Electron Energy | 2872.51373040 | Eh |
| Potential Energy | -3628.95349974 | Eh |
| Kinetic Energy | 1811.91182826 | Eh |
| Virial Ratio | 2.00283118 | |
| Dispersion correction | -0.023171979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.85164 | 29.64368 | -2.20796 |
| y | 10.67057 | -10.20237 | 0.46820 |
| z | -5.23454 | 3.58481 | -1.64973 |
| μ [Debye] | 7.10610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04167148 | Eh |
| Final Single Point Energy | -1817.06484345 | |
| CPCM Dielectric | -0.02482745 | Eh |
| Nuclear Repulsion | 2223.54522418 | Eh |
| Dispersion correction | -0.023171979 | Eh |
Report data
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