GENERAL INFO
| Title: | propiconazole_RR_CONF214_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207275 |
| 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 | 1.730714 |
| Cl2 | C21 | 1.727753 |
| O3 | C9 | 1.425937 |
| O3 | C8 | 1.394745 |
| O4 | C10 | 1.415989 |
| O4 | C8 | 1.396787 |
| N5 | C12 | 1.438279 |
| N5 | C20 | 1.336497 |
| N5 | N6 | 1.334851 |
| N6 | C22 | 1.307834 |
| N7 | C22 | 1.348600 |
| N7 | C20 | 1.310687 |
| C8 | C12 | 1.535251 |
| C8 | C13 | 1.526234 |
| C9 | C10 | 1.521485 |
| C9 | C11 | 1.518268 |
| C9 | H23 | 1.098902 |
| C10 | H24 | 1.096975 |
| C10 | H25 | 1.088583 |
| C11 | C14 | 1.526028 |
| C11 | H27 | 1.095104 |
| C11 | H26 | 1.093024 |
| C12 | H28 | 1.090350 |
| C12 | H29 | 1.087865 |
| C13 | C15 | 1.394177 |
| C13 | C16 | 1.391407 |
| C14 | C17 | 1.522020 |
| C14 | H30 | 1.094201 |
| C14 | H31 | 1.092626 |
| C15 | C18 | 1.387036 |
| C16 | C19 | 1.384680 |
| C16 | H32 | 1.080849 |
| C17 | H33 | 1.091875 |
| C17 | H34 | 1.091068 |
| C17 | H35 | 1.090823 |
| C18 | C21 | 1.383690 |
| C18 | H36 | 1.081153 |
| C19 | C21 | 1.383078 |
| C19 | H37 | 1.081030 |
| C20 | H38 | 1.078418 |
| C22 | H39 | 1.079138 |
Solvation input
| CPCM Dielectric | -0.02389513Eh |
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 | -1817.04320350 | Eh |
| Nuclear Repulsion | 2162.22588913 | Eh |
| Electronic Energy | -3979.26909263 | Eh |
| One Electron Energy | -6789.89839617 | Eh |
| Two Electron Energy | 2810.62930353 | Eh |
| Potential Energy | -3628.95088458 | Eh |
| Kinetic Energy | 1811.90768108 | Eh |
| Virial Ratio | 2.00283432 | |
| Dispersion correction | -0.021777111 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.07607 | 26.49064 | -0.58543 |
| y | 26.48567 | -27.21193 | -0.72626 |
| z | -10.19511 | 8.66607 | -1.52904 |
| μ [Debye] | 4.55269 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.0432035 | Eh |
| Final Single Point Energy | -1817.06498061 | |
| CPCM Dielectric | -0.02389513 | Eh |
| Nuclear Repulsion | 2162.22588913 | Eh |
| Dispersion correction | -0.021777111 | Eh |
Report data
This HTML file
