GENERAL INFO
| Title: | propiconazole_RR_CONF215_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434829 |
| 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 | 1.730797 |
| Cl2 | C21 | 1.727842 |
| O3 | C8 | 1.394859 |
| O3 | C9 | 1.426894 |
| O4 | C8 | 1.395484 |
| O4 | C10 | 1.415897 |
| N5 | C12 | 1.438624 |
| N5 | N6 | 1.334734 |
| N5 | C20 | 1.336253 |
| N6 | C22 | 1.307461 |
| N7 | C20 | 1.310850 |
| N7 | C22 | 1.348346 |
| C8 | C13 | 1.527238 |
| C8 | C12 | 1.534005 |
| C9 | H23 | 1.098285 |
| C9 | C10 | 1.523016 |
| C9 | C11 | 1.518317 |
| C10 | H25 | 1.088514 |
| C10 | H24 | 1.097050 |
| C11 | H26 | 1.092923 |
| C11 | H27 | 1.095175 |
| C11 | C14 | 1.525987 |
| C12 | H29 | 1.087590 |
| C12 | H28 | 1.090337 |
| C13 | C15 | 1.394207 |
| C13 | C16 | 1.391425 |
| C14 | H31 | 1.092567 |
| C14 | C17 | 1.522329 |
| C14 | H30 | 1.094226 |
| C15 | C18 | 1.386877 |
| C16 | C19 | 1.384832 |
| C16 | H32 | 1.080994 |
| C17 | H35 | 1.090918 |
| C17 | H34 | 1.091059 |
| C17 | H33 | 1.091954 |
| C18 | H36 | 1.081174 |
| C18 | C21 | 1.383695 |
| C19 | H37 | 1.081049 |
| C19 | C21 | 1.383067 |
| C20 | H38 | 1.078296 |
| C22 | H39 | 1.079105 |
Solvation input
| CPCM Dielectric | -0.02427012Eh |
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 | -1817.04330994 | Eh |
| Nuclear Repulsion | 2163.50663766 | Eh |
| Electronic Energy | -3980.54994760 | Eh |
| One Electron Energy | -6792.43809525 | Eh |
| Two Electron Energy | 2811.88814765 | Eh |
| Potential Energy | -3628.95289033 | Eh |
| Kinetic Energy | 1811.90958038 | Eh |
| Virial Ratio | 2.00283333 | |
| Dispersion correction | -0.021782114 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.12307 | 26.40394 | -0.71913 |
| y | 25.09909 | -25.89805 | -0.79897 |
| z | -9.87093 | 8.25566 | -1.61527 |
| μ [Debye] | 4.93174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04330994 | Eh |
| Final Single Point Energy | -1817.06509206 | |
| CPCM Dielectric | -0.02427012 | Eh |
| Nuclear Repulsion | 2163.50663766 | Eh |
| Dispersion correction | -0.021782114 | Eh |
Report data
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