GENERAL INFO
| Title: | propiconazole_RR_CONF86_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207226 |
| 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 | 1.732743 |
| Cl2 | C21 | 1.727430 |
| O3 | C9 | 1.425076 |
| O3 | C8 | 1.392343 |
| O4 | C10 | 1.416153 |
| O4 | C8 | 1.392169 |
| N5 | C12 | 1.437584 |
| N5 | C20 | 1.334934 |
| N5 | N6 | 1.334050 |
| N6 | C22 | 1.306708 |
| N7 | C22 | 1.347610 |
| N7 | C20 | 1.310366 |
| C8 | C12 | 1.530886 |
| C8 | C13 | 1.529911 |
| C9 | C10 | 1.536982 |
| C9 | C11 | 1.518804 |
| C9 | H23 | 1.092626 |
| C10 | H24 | 1.095039 |
| C10 | H25 | 1.089754 |
| C11 | C14 | 1.524807 |
| C11 | H27 | 1.095906 |
| C11 | H26 | 1.094547 |
| C12 | H28 | 1.088828 |
| C12 | H29 | 1.088388 |
| C13 | C15 | 1.394167 |
| C13 | C16 | 1.391558 |
| C14 | C17 | 1.521488 |
| C14 | H31 | 1.093054 |
| C14 | H30 | 1.092132 |
| C15 | C18 | 1.386733 |
| C16 | C19 | 1.384451 |
| C16 | H32 | 1.080996 |
| C17 | H35 | 1.091754 |
| C17 | H33 | 1.090990 |
| C17 | H34 | 1.090716 |
| C18 | C21 | 1.383796 |
| C18 | H36 | 1.081224 |
| C19 | C21 | 1.383189 |
| C19 | H37 | 1.081002 |
| C20 | H38 | 1.077909 |
| C22 | H39 | 1.078865 |
Solvation input
| CPCM Dielectric | -0.02391250Eh |
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 | -1817.04330265 | Eh |
| Nuclear Repulsion | 2191.66738367 | Eh |
| Electronic Energy | -4008.71068632 | Eh |
| One Electron Energy | -6848.50209208 | Eh |
| Two Electron Energy | 2839.79140576 | Eh |
| Potential Energy | -3628.97634941 | Eh |
| Kinetic Energy | 1811.93304676 | Eh |
| Virial Ratio | 2.00282033 | |
| Dispersion correction | -0.022801555 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.67472 | 19.68294 | -0.99178 |
| y | 20.33148 | -21.60535 | -1.27387 |
| z | -6.47968 | 5.70134 | -0.77834 |
| μ [Debye] | 4.55556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04330265 | Eh |
| Final Single Point Energy | -1817.06610421 | |
| CPCM Dielectric | -0.0239125 | Eh |
| Nuclear Repulsion | 2191.66738367 | Eh |
| Dispersion correction | -0.022801555 | Eh |
Report data
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