GENERAL INFO
| Title: | propiconazole_RR_CONF143_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434842 |
| 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 | 1.732652 |
| Cl2 | C21 | 1.727527 |
| O3 | C9 | 1.427613 |
| O3 | C8 | 1.397168 |
| O4 | C8 | 1.393886 |
| O4 | C10 | 1.414618 |
| N5 | C12 | 1.438002 |
| N5 | N6 | 1.334861 |
| N5 | C20 | 1.335775 |
| N6 | C22 | 1.307326 |
| N7 | C20 | 1.310380 |
| N7 | C22 | 1.348506 |
| C8 | C13 | 1.529002 |
| C8 | C12 | 1.532911 |
| C9 | H23 | 1.096111 |
| C9 | C10 | 1.520473 |
| C9 | C11 | 1.513250 |
| C10 | H25 | 1.089014 |
| C10 | H24 | 1.097625 |
| C11 | C14 | 1.526313 |
| C11 | H26 | 1.094403 |
| C11 | H27 | 1.095305 |
| C12 | H28 | 1.088821 |
| C12 | H29 | 1.088805 |
| C13 | C15 | 1.394448 |
| C13 | C16 | 1.391877 |
| C14 | C17 | 1.522016 |
| C14 | H30 | 1.093176 |
| C14 | H31 | 1.092834 |
| C15 | C18 | 1.387207 |
| C16 | C19 | 1.384356 |
| C16 | H32 | 1.080506 |
| C17 | H34 | 1.091234 |
| C17 | H35 | 1.092268 |
| C17 | H33 | 1.090922 |
| C18 | H36 | 1.081165 |
| C18 | C21 | 1.383380 |
| C19 | C21 | 1.383208 |
| C19 | H37 | 1.081132 |
| C20 | H38 | 1.078536 |
| C22 | H39 | 1.079097 |
Solvation input
| CPCM Dielectric | -0.02309604Eh |
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 | -1817.04462313 | Eh |
| Nuclear Repulsion | 2169.52188004 | Eh |
| Electronic Energy | -3986.56650317 | Eh |
| One Electron Energy | -6804.36260084 | Eh |
| Two Electron Energy | 2817.79609767 | Eh |
| Potential Energy | -3628.96077686 | Eh |
| Kinetic Energy | 1811.91615372 | Eh |
| Virial Ratio | 2.00283041 | |
| Dispersion correction | -0.022153830 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.32202 | 30.42512 | -0.89690 |
| y | 22.58106 | -23.69251 | -1.11145 |
| z | 9.66872 | -10.27590 | -0.60717 |
| μ [Debye] | 3.94462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04462313 | Eh |
| Final Single Point Energy | -1817.06677696 | |
| CPCM Dielectric | -0.02309604 | Eh |
| Nuclear Repulsion | 2169.52188004 | Eh |
| Dispersion correction | -0.022153830 | Eh |
Report data
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