GENERAL INFO
| Title: | propiconazole_RS_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206721 |
| 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 | 1.729882 |
| Cl2 | C21 | 1.728171 |
| O3 | C9 | 1.430227 |
| O3 | C8 | 1.402780 |
| O4 | C10 | 1.416182 |
| O4 | C8 | 1.386926 |
| N5 | C12 | 1.437933 |
| N5 | C20 | 1.335951 |
| N5 | N6 | 1.334250 |
| N6 | C22 | 1.308388 |
| N7 | C22 | 1.348311 |
| N7 | C20 | 1.310338 |
| C8 | C12 | 1.531797 |
| C8 | C13 | 1.531186 |
| C9 | C10 | 1.526323 |
| C9 | C11 | 1.517812 |
| C9 | H23 | 1.094094 |
| C10 | H25 | 1.096039 |
| C10 | H24 | 1.089838 |
| C11 | C14 | 1.522999 |
| C11 | H26 | 1.096170 |
| C11 | H27 | 1.095078 |
| C12 | H28 | 1.090511 |
| C12 | H29 | 1.088690 |
| C13 | C16 | 1.393542 |
| C13 | C15 | 1.393414 |
| C14 | C17 | 1.520584 |
| C14 | H30 | 1.094432 |
| C14 | H31 | 1.092385 |
| C15 | C18 | 1.389105 |
| C16 | C19 | 1.382405 |
| C16 | H32 | 1.081051 |
| C17 | H33 | 1.091826 |
| C17 | H35 | 1.091759 |
| C17 | H34 | 1.091071 |
| C18 | C21 | 1.381258 |
| C18 | H36 | 1.081289 |
| C19 | C21 | 1.383796 |
| C19 | H37 | 1.080733 |
| C20 | H38 | 1.078786 |
| C22 | H39 | 1.078818 |
Solvation input
| CPCM Dielectric | -0.02478060Eh |
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 | -1817.04243657 | Eh |
| Nuclear Repulsion | 2190.77466005 | Eh |
| Electronic Energy | -4007.81709662 | Eh |
| One Electron Energy | -6847.49739875 | Eh |
| Two Electron Energy | 2839.68030213 | Eh |
| Potential Energy | -3628.96192495 | Eh |
| Kinetic Energy | 1811.91948839 | Eh |
| Virial Ratio | 2.00282736 | |
| Dispersion correction | -0.022265964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.47320 | 35.39271 | -1.08049 |
| y | -27.76925 | 25.38886 | -2.38039 |
| z | 9.76035 | -8.59427 | 1.16608 |
| μ [Debye] | 7.27569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04243657 | Eh |
| Final Single Point Energy | -1817.06470253 | |
| CPCM Dielectric | -0.0247806 | Eh |
| Nuclear Repulsion | 2190.77466005 | Eh |
| Dispersion correction | -0.022265964 | Eh |
Report data
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