GENERAL INFO
| Title: | propiconazole_RR_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434836 |
| 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 | 1.730430 |
| Cl2 | C21 | 1.727594 |
| O3 | C8 | 1.393821 |
| O3 | C9 | 1.422975 |
| O4 | C8 | 1.400361 |
| O4 | C10 | 1.417242 |
| N5 | C12 | 1.437674 |
| N5 | N6 | 1.334813 |
| N5 | C20 | 1.336454 |
| N6 | C22 | 1.308349 |
| N7 | C20 | 1.310525 |
| N7 | C22 | 1.348767 |
| C8 | C12 | 1.536721 |
| C8 | C13 | 1.525568 |
| C9 | C10 | 1.516851 |
| C9 | H23 | 1.097621 |
| C9 | C11 | 1.512327 |
| C10 | H25 | 1.089320 |
| C10 | H24 | 1.096887 |
| C11 | H26 | 1.094171 |
| C11 | C14 | 1.526903 |
| C11 | H27 | 1.094896 |
| C12 | H29 | 1.087588 |
| C12 | H28 | 1.090091 |
| C13 | C15 | 1.394429 |
| C13 | C16 | 1.391406 |
| C14 | H30 | 1.092469 |
| C14 | H31 | 1.092948 |
| C14 | C17 | 1.522087 |
| C15 | C18 | 1.387207 |
| C16 | H32 | 1.080847 |
| C16 | C19 | 1.384657 |
| C17 | H34 | 1.092492 |
| C17 | H33 | 1.091371 |
| C17 | H35 | 1.091154 |
| C18 | C21 | 1.383664 |
| C18 | H36 | 1.081296 |
| C19 | C21 | 1.383131 |
| C19 | H37 | 1.081111 |
| C20 | H38 | 1.078524 |
| C22 | H39 | 1.079064 |
Solvation input
| CPCM Dielectric | -0.02243553Eh |
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 | -1817.04388149 | Eh |
| Nuclear Repulsion | 2184.44540749 | Eh |
| Electronic Energy | -4001.48928899 | Eh |
| One Electron Energy | -6834.47629203 | Eh |
| Two Electron Energy | 2832.98700304 | Eh |
| Potential Energy | -3628.95117241 | Eh |
| Kinetic Energy | 1811.90729091 | Eh |
| Virial Ratio | 2.00283491 | |
| Dispersion correction | -0.022585549 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.22368 | 21.15677 | -0.06690 |
| y | 28.15867 | -28.72599 | -0.56731 |
| z | -3.30647 | 1.72761 | -1.57886 |
| μ [Debye] | 4.26774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04388149 | Eh |
| Final Single Point Energy | -1817.06646704 | |
| CPCM Dielectric | -0.02243553 | Eh |
| Nuclear Repulsion | 2184.44540749 | Eh |
| Dispersion correction | -0.022585549 | Eh |
Report data
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