GENERAL INFO
| Title: | propiconazole_RS_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434593 |
| 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 | 1.731271 |
| Cl2 | C21 | 1.728406 |
| O3 | C9 | 1.426174 |
| O3 | C8 | 1.390891 |
| O4 | C10 | 1.418780 |
| O4 | C8 | 1.395996 |
| N5 | N6 | 1.334781 |
| N5 | C20 | 1.336266 |
| N5 | C12 | 1.439046 |
| N6 | C22 | 1.307423 |
| N7 | C22 | 1.348350 |
| N7 | C20 | 1.310710 |
| C8 | C13 | 1.529208 |
| C8 | C12 | 1.532866 |
| C9 | C10 | 1.538571 |
| C9 | C11 | 1.518172 |
| C9 | H23 | 1.094545 |
| C10 | H24 | 1.090895 |
| C10 | H25 | 1.093985 |
| C11 | H27 | 1.094556 |
| C11 | H26 | 1.094200 |
| C11 | C14 | 1.526939 |
| C12 | H29 | 1.087466 |
| C12 | H28 | 1.090259 |
| C13 | C15 | 1.392747 |
| C13 | C16 | 1.391626 |
| C14 | H30 | 1.092387 |
| C14 | H31 | 1.094684 |
| C14 | C17 | 1.522702 |
| C15 | C18 | 1.386634 |
| C16 | C19 | 1.384085 |
| C16 | H32 | 1.080995 |
| C17 | H34 | 1.090845 |
| C17 | H35 | 1.091878 |
| C17 | H33 | 1.091046 |
| C18 | C21 | 1.383563 |
| C18 | H36 | 1.081185 |
| C19 | C21 | 1.382777 |
| C19 | H37 | 1.081025 |
| C20 | H38 | 1.078631 |
| C22 | H39 | 1.079027 |
Solvation input
| CPCM Dielectric | -0.02370220Eh |
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 | -1817.04266148 | Eh |
| Nuclear Repulsion | 2187.69097895 | Eh |
| Electronic Energy | -4004.73364043 | Eh |
| One Electron Energy | -6841.07528449 | Eh |
| Two Electron Energy | 2836.34164405 | Eh |
| Potential Energy | -3628.95238562 | Eh |
| Kinetic Energy | 1811.90972414 | Eh |
| Virial Ratio | 2.00283289 | |
| Dispersion correction | -0.022348253 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -30.34862 | 29.04211 | -1.30651 |
| y | -20.34122 | 18.70316 | -1.63806 |
| z | 19.21366 | -17.72161 | 1.49205 |
| μ [Debye] | 6.53811 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04266148 | Eh |
| Final Single Point Energy | -1817.06500973 | |
| CPCM Dielectric | -0.0237022 | Eh |
| Nuclear Repulsion | 2187.69097895 | Eh |
| Dispersion correction | -0.022348253 | Eh |
Report data
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