GENERAL INFO
| Title: | propiconazole_RS_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206808 |
| 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 | 1.732803 |
| Cl2 | C21 | 1.727619 |
| O3 | C9 | 1.428583 |
| O3 | C8 | 1.396040 |
| O4 | C10 | 1.416308 |
| O4 | C8 | 1.392094 |
| N5 | C12 | 1.435874 |
| N5 | C20 | 1.335672 |
| N5 | N6 | 1.334916 |
| N6 | C22 | 1.309370 |
| N7 | C22 | 1.348600 |
| N7 | C20 | 1.310543 |
| C8 | C12 | 1.534490 |
| C8 | C13 | 1.529905 |
| C9 | C10 | 1.526681 |
| C9 | C11 | 1.519080 |
| C9 | H23 | 1.093408 |
| C10 | H25 | 1.095491 |
| C10 | H24 | 1.089791 |
| C11 | C14 | 1.525277 |
| C11 | H27 | 1.095221 |
| C11 | H26 | 1.094239 |
| C12 | H29 | 1.089727 |
| C12 | H28 | 1.088314 |
| C13 | C15 | 1.394384 |
| C13 | C16 | 1.391488 |
| C14 | C17 | 1.522869 |
| C14 | H31 | 1.092776 |
| C14 | H30 | 1.092410 |
| C15 | C18 | 1.386756 |
| C16 | C19 | 1.384755 |
| C16 | H32 | 1.081220 |
| C17 | H33 | 1.092524 |
| C17 | H35 | 1.091658 |
| C17 | H34 | 1.090994 |
| C18 | C21 | 1.383841 |
| C18 | H36 | 1.081262 |
| C19 | C21 | 1.382949 |
| C19 | H37 | 1.081158 |
| C20 | H38 | 1.078899 |
| C22 | H39 | 1.079298 |
Solvation input
| CPCM Dielectric | -0.02365768Eh |
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 | -1817.04323203 | Eh |
| Nuclear Repulsion | 2188.44163845 | Eh |
| Electronic Energy | -4005.48487047 | Eh |
| One Electron Energy | -6842.29326383 | Eh |
| Two Electron Energy | 2836.80839335 | Eh |
| Potential Energy | -3628.93965004 | Eh |
| Kinetic Energy | 1811.89641802 | Eh |
| Virial Ratio | 2.00284057 | |
| Dispersion correction | -0.023163695 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.96510 | 34.95791 | 0.99281 |
| y | -9.82522 | 8.99023 | -0.83500 |
| z | 10.57473 | -9.80726 | 0.76746 |
| μ [Debye] | 3.83120 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04323203 | Eh |
| Final Single Point Energy | -1817.06639572 | |
| CPCM Dielectric | -0.02365768 | Eh |
| Nuclear Repulsion | 2188.44163845 | Eh |
| Dispersion correction | -0.023163695 | Eh |
Report data
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