GENERAL INFO
| Title: | propiconazole_RR_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207330 |
| 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 | 1.731481 |
| Cl2 | C21 | 1.728836 |
| O3 | C9 | 1.427030 |
| O3 | C8 | 1.394953 |
| O4 | C10 | 1.417614 |
| O4 | C8 | 1.395893 |
| N5 | C12 | 1.438922 |
| N5 | C20 | 1.336479 |
| N5 | N6 | 1.334834 |
| N6 | C22 | 1.307581 |
| N7 | C22 | 1.348276 |
| N7 | C20 | 1.310709 |
| C8 | C12 | 1.533691 |
| C8 | C13 | 1.529087 |
| C9 | C10 | 1.530869 |
| C9 | C11 | 1.515703 |
| C9 | H23 | 1.095616 |
| C10 | H24 | 1.097304 |
| C10 | H25 | 1.088838 |
| C11 | C14 | 1.524755 |
| C11 | H27 | 1.095154 |
| C11 | H26 | 1.093668 |
| C12 | H29 | 1.090427 |
| C12 | H28 | 1.087638 |
| C13 | C15 | 1.392667 |
| C13 | C16 | 1.391823 |
| C14 | C17 | 1.520653 |
| C14 | H30 | 1.094609 |
| C14 | H31 | 1.094242 |
| C15 | C18 | 1.386796 |
| C16 | C19 | 1.384126 |
| C16 | H32 | 1.081073 |
| C17 | H34 | 1.091765 |
| C17 | H33 | 1.091636 |
| C17 | H35 | 1.090847 |
| C18 | C21 | 1.383379 |
| C18 | H36 | 1.081243 |
| C19 | C21 | 1.382804 |
| C19 | H37 | 1.081062 |
| C20 | H38 | 1.078684 |
| C22 | H39 | 1.079008 |
Solvation input
| CPCM Dielectric | -0.02377762Eh |
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 | -1817.04427055 | Eh |
| Nuclear Repulsion | 2196.58240894 | Eh |
| Electronic Energy | -4013.62667948 | Eh |
| One Electron Energy | -6858.90383764 | Eh |
| Two Electron Energy | 2845.27715815 | Eh |
| Potential Energy | -3628.95142015 | Eh |
| Kinetic Energy | 1811.90714961 | Eh |
| Virial Ratio | 2.00283520 | |
| Dispersion correction | -0.022667363 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.62015 | 30.31436 | -2.30579 |
| y | 12.44138 | -11.81521 | 0.62617 |
| z | -13.03189 | 12.04955 | -0.98234 |
| μ [Debye] | 6.56639 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04427055 | Eh |
| Final Single Point Energy | -1817.06693791 | |
| CPCM Dielectric | -0.02377762 | Eh |
| Nuclear Repulsion | 2196.58240894 | Eh |
| Dispersion correction | -0.022667363 | Eh |
Report data
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