GENERAL INFO
| Title: | propiconazole_RS_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206837 |
| 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 | 1.729436 |
| Cl2 | C21 | 1.728330 |
| O3 | C9 | 1.426613 |
| O3 | C8 | 1.388917 |
| O4 | C10 | 1.417076 |
| O4 | C8 | 1.396451 |
| N5 | C12 | 1.438096 |
| N5 | C20 | 1.336063 |
| N5 | N6 | 1.334943 |
| N6 | C22 | 1.307875 |
| N7 | C22 | 1.348283 |
| N7 | C20 | 1.309919 |
| C8 | C13 | 1.531915 |
| C8 | C12 | 1.530762 |
| C9 | C10 | 1.535269 |
| C9 | C11 | 1.518679 |
| C9 | H23 | 1.094867 |
| C10 | H25 | 1.094851 |
| C10 | H24 | 1.090225 |
| C11 | C14 | 1.523936 |
| C11 | H26 | 1.095220 |
| C11 | H27 | 1.094590 |
| C12 | H29 | 1.090540 |
| C12 | H28 | 1.089076 |
| C13 | C16 | 1.394053 |
| C13 | C15 | 1.393003 |
| C14 | C17 | 1.521687 |
| C14 | H31 | 1.093994 |
| C14 | H30 | 1.092730 |
| C15 | C18 | 1.389430 |
| C16 | C19 | 1.382585 |
| C16 | H32 | 1.081542 |
| C17 | H35 | 1.091990 |
| C17 | H33 | 1.091985 |
| C17 | H34 | 1.091176 |
| C18 | C21 | 1.381630 |
| C18 | H36 | 1.081166 |
| C19 | C21 | 1.383980 |
| C19 | H37 | 1.080980 |
| C20 | H38 | 1.078754 |
| C22 | H39 | 1.079044 |
Solvation input
| CPCM Dielectric | -0.02433927Eh |
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 | -1817.04077815 | Eh |
| Nuclear Repulsion | 2214.95153829 | Eh |
| Electronic Energy | -4031.99231644 | Eh |
| One Electron Energy | -6895.81956216 | Eh |
| Two Electron Energy | 2863.82724572 | Eh |
| Potential Energy | -3628.95245785 | Eh |
| Kinetic Energy | 1811.91167969 | Eh |
| Virial Ratio | 2.00283077 | |
| Dispersion correction | -0.023254341 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.32310 | 33.76647 | -0.55663 |
| y | -17.00929 | 15.32345 | -1.68584 |
| z | 21.04000 | -18.91448 | 2.12553 |
| μ [Debye] | 7.03933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04077815 | Eh |
| Final Single Point Energy | -1817.0640325 | |
| CPCM Dielectric | -0.02433927 | Eh |
| Nuclear Repulsion | 2214.95153829 | Eh |
| Dispersion correction | -0.023254341 | Eh |
Report data
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