GENERAL INFO
| Title: | propiconazole_RR_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207235 |
| 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 | 1.732435 |
| Cl2 | C21 | 1.727657 |
| O3 | C9 | 1.426321 |
| O3 | C8 | 1.398859 |
| O4 | C10 | 1.417209 |
| O4 | C8 | 1.395852 |
| N5 | C12 | 1.439356 |
| N5 | C20 | 1.336359 |
| N5 | N6 | 1.334479 |
| N6 | C22 | 1.307689 |
| N7 | C22 | 1.347956 |
| N7 | C20 | 1.310006 |
| C8 | C12 | 1.541651 |
| C8 | C13 | 1.523742 |
| C9 | C11 | 1.521126 |
| C9 | C10 | 1.519279 |
| C9 | H23 | 1.093119 |
| C10 | H25 | 1.095407 |
| C10 | H24 | 1.090189 |
| C11 | C14 | 1.523887 |
| C11 | H27 | 1.095546 |
| C11 | H26 | 1.093975 |
| C12 | H29 | 1.090284 |
| C12 | H28 | 1.089105 |
| C13 | C15 | 1.393716 |
| C13 | C16 | 1.392412 |
| C14 | C17 | 1.520809 |
| C14 | H31 | 1.094267 |
| C14 | H30 | 1.094135 |
| C15 | C18 | 1.387475 |
| C16 | C19 | 1.384031 |
| C16 | H32 | 1.080399 |
| C17 | H34 | 1.091894 |
| C17 | H33 | 1.091705 |
| C17 | H35 | 1.090870 |
| C18 | C21 | 1.383042 |
| C18 | H36 | 1.081203 |
| C19 | C21 | 1.383282 |
| C19 | H37 | 1.080997 |
| C20 | H38 | 1.079199 |
| C22 | H39 | 1.079116 |
Solvation input
| CPCM Dielectric | -0.02424809Eh |
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 | -1817.04249153 | Eh |
| Nuclear Repulsion | 2186.57184042 | Eh |
| Electronic Energy | -4003.61433195 | Eh |
| One Electron Energy | -6838.69641352 | Eh |
| Two Electron Energy | 2835.08208157 | Eh |
| Potential Energy | -3628.95230569 | Eh |
| Kinetic Energy | 1811.90981416 | Eh |
| Virial Ratio | 2.00283274 | |
| Dispersion correction | -0.022327622 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.57764 | 29.51894 | -2.05870 |
| y | 14.92084 | -14.62717 | 0.29367 |
| z | -13.91791 | 13.97591 | 0.05800 |
| μ [Debye] | 5.28783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04249153 | Eh |
| Final Single Point Energy | -1817.06481915 | |
| CPCM Dielectric | -0.02424809 | Eh |
| Nuclear Repulsion | 2186.57184042 | Eh |
| Dispersion correction | -0.022327622 | Eh |
Report data
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