GENERAL INFO
| Title: | propiconazole_RR_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434851 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.730967 |
| Cl2 | C21 | 1.727955 |
| O3 | C8 | 1.394383 |
| O3 | C9 | 1.423701 |
| O4 | C8 | 1.398583 |
| O4 | C10 | 1.416163 |
| N5 | C12 | 1.438271 |
| N5 | N6 | 1.334643 |
| N5 | C20 | 1.336315 |
| N6 | C22 | 1.307660 |
| N7 | C20 | 1.310626 |
| N7 | C22 | 1.348616 |
| C8 | C12 | 1.535373 |
| C8 | C13 | 1.526391 |
| C9 | C11 | 1.511931 |
| C9 | H23 | 1.098476 |
| C9 | C10 | 1.517827 |
| C10 | H25 | 1.089253 |
| C10 | H24 | 1.097030 |
| C11 | H27 | 1.095287 |
| C11 | C14 | 1.523679 |
| C11 | H26 | 1.094943 |
| C12 | H29 | 1.087716 |
| C12 | H28 | 1.090124 |
| C13 | C15 | 1.394263 |
| C13 | C16 | 1.391383 |
| C14 | H30 | 1.094316 |
| C14 | H31 | 1.092614 |
| C14 | C17 | 1.520770 |
| C15 | C18 | 1.387056 |
| C16 | H32 | 1.080927 |
| C16 | C19 | 1.384780 |
| C17 | H35 | 1.091968 |
| C17 | H33 | 1.090895 |
| C17 | H34 | 1.092015 |
| C18 | C21 | 1.383631 |
| C18 | H36 | 1.081234 |
| C19 | C21 | 1.383079 |
| C19 | H37 | 1.081039 |
| C20 | H38 | 1.078421 |
| C22 | H39 | 1.079136 |
Solvation input
| CPCM Dielectric | -0.02359177Eh |
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 | -1817.04555344 | Eh |
| Nuclear Repulsion | 2166.77243750 | Eh |
| Electronic Energy | -3983.81799094 | Eh |
| One Electron Energy | -6799.08358056 | Eh |
| Two Electron Energy | 2815.26558962 | Eh |
| Potential Energy | -3628.95788818 | Eh |
| Kinetic Energy | 1811.91233474 | Eh |
| Virial Ratio | 2.00283304 | |
| Dispersion correction | -0.021592624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.30016 | 24.13147 | -0.16869 |
| y | 24.49143 | -25.10555 | -0.61412 |
| z | -4.52892 | 2.87549 | -1.65342 |
| μ [Debye] | 4.50366 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04555344 | Eh |
| Final Single Point Energy | -1817.06714606 | |
| CPCM Dielectric | -0.02359177 | Eh |
| Nuclear Repulsion | 2166.7724375 | Eh |
| Dispersion correction | -0.021592624 | Eh |
Report data
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