GENERAL INFO
| Title: | propiconazole_RS_CONF204_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206801 |
| 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 | 1.732414 |
| Cl2 | C21 | 1.727577 |
| O3 | C9 | 1.422914 |
| O3 | C8 | 1.387630 |
| O4 | C10 | 1.415912 |
| O4 | C8 | 1.392949 |
| N5 | C12 | 1.436138 |
| N5 | N6 | 1.334623 |
| N5 | C20 | 1.334419 |
| N6 | C22 | 1.307582 |
| N7 | C22 | 1.348638 |
| N7 | C20 | 1.309911 |
| C8 | C12 | 1.531759 |
| C8 | C13 | 1.530121 |
| C9 | C10 | 1.539134 |
| C9 | C11 | 1.516315 |
| C9 | H23 | 1.096084 |
| C10 | H25 | 1.093919 |
| C10 | H24 | 1.090890 |
| C11 | C14 | 1.526076 |
| C11 | H26 | 1.094803 |
| C11 | H27 | 1.093895 |
| C12 | H29 | 1.089136 |
| C12 | H28 | 1.088828 |
| C13 | C15 | 1.394067 |
| C13 | C16 | 1.392014 |
| C14 | C17 | 1.521748 |
| C14 | H31 | 1.094094 |
| C14 | H30 | 1.092727 |
| C15 | C18 | 1.387316 |
| C16 | C19 | 1.384280 |
| C16 | H32 | 1.081118 |
| C17 | H35 | 1.091441 |
| C17 | H33 | 1.091016 |
| C17 | H34 | 1.088214 |
| C18 | C21 | 1.383534 |
| C18 | H36 | 1.081148 |
| C19 | C21 | 1.383206 |
| C19 | H37 | 1.081019 |
| C20 | H38 | 1.078117 |
| C22 | H39 | 1.079031 |
Solvation input
| CPCM Dielectric | -0.02339393Eh |
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 | -1817.04171736 | Eh |
| Nuclear Repulsion | 2196.52216826 | Eh |
| Electronic Energy | -4013.56388562 | Eh |
| One Electron Energy | -6858.38620758 | Eh |
| Two Electron Energy | 2844.82232195 | Eh |
| Potential Energy | -3628.97310241 | Eh |
| Kinetic Energy | 1811.93138505 | Eh |
| Virial Ratio | 2.00282038 | |
| Dispersion correction | -0.023458859 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.70698 | 32.87369 | 1.16671 |
| y | -7.68561 | 6.79734 | -0.88827 |
| z | 9.54110 | -8.76227 | 0.77883 |
| μ [Debye] | 4.22030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04171736 | Eh |
| Final Single Point Energy | -1817.06517622 | |
| CPCM Dielectric | -0.02339393 | Eh |
| Nuclear Repulsion | 2196.52216826 | Eh |
| Dispersion correction | -0.023458859 | Eh |
Report data
This HTML file
