GENERAL INFO
| Title: | propiconazole_RS_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206845 |
| 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 | 1.732729 |
| Cl2 | C21 | 1.727736 |
| O3 | C9 | 1.422945 |
| O3 | C8 | 1.389813 |
| O4 | C10 | 1.417602 |
| O4 | C8 | 1.401879 |
| N5 | C12 | 1.437864 |
| N5 | C20 | 1.335945 |
| N5 | N6 | 1.335697 |
| N6 | C22 | 1.308290 |
| N7 | C22 | 1.349097 |
| N7 | C20 | 1.310647 |
| C8 | C12 | 1.535633 |
| C8 | C13 | 1.526982 |
| C9 | C10 | 1.519766 |
| C9 | C11 | 1.513832 |
| C9 | H23 | 1.097953 |
| C10 | H24 | 1.096258 |
| C10 | H25 | 1.090876 |
| C11 | C14 | 1.527190 |
| C11 | H27 | 1.094364 |
| C11 | H26 | 1.093796 |
| C12 | H29 | 1.089265 |
| C12 | H28 | 1.088903 |
| C13 | C15 | 1.394721 |
| C13 | C16 | 1.391835 |
| C14 | C17 | 1.522266 |
| C14 | H31 | 1.094397 |
| C14 | H30 | 1.092590 |
| C15 | C18 | 1.387198 |
| C16 | C19 | 1.384559 |
| C16 | H32 | 1.080536 |
| C17 | H33 | 1.092028 |
| C17 | H34 | 1.091712 |
| C17 | H35 | 1.091042 |
| C18 | C21 | 1.383442 |
| C18 | H36 | 1.081299 |
| C19 | C21 | 1.383376 |
| C19 | H37 | 1.081016 |
| C20 | H38 | 1.078841 |
| C22 | H39 | 1.079213 |
Solvation input
| CPCM Dielectric | -0.02284924Eh |
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 | -1817.04402746 | Eh |
| Nuclear Repulsion | 2166.35605361 | Eh |
| Electronic Energy | -3983.40008107 | Eh |
| One Electron Energy | -6798.02477430 | Eh |
| Two Electron Energy | 2814.62469322 | Eh |
| Potential Energy | -3628.94500494 | Eh |
| Kinetic Energy | 1811.90097748 | Eh |
| Virial Ratio | 2.00283848 | |
| Dispersion correction | -0.022110375 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.16997 | 34.73617 | 0.56620 |
| y | -13.86223 | 12.74965 | -1.11258 |
| z | 11.59973 | -11.13832 | 0.46141 |
| μ [Debye] | 3.38291 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04402746 | Eh |
| Final Single Point Energy | -1817.06613784 | |
| CPCM Dielectric | -0.02284924 | Eh |
| Nuclear Repulsion | 2166.35605361 | Eh |
| Dispersion correction | -0.022110375 | Eh |
Report data
This HTML file
