GENERAL INFO
| Title: | propiconazole_RR_CONF147_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434840 |
| 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 | 1.730469 |
| Cl2 | C21 | 1.727643 |
| O3 | C9 | 1.425479 |
| O3 | C8 | 1.393496 |
| O4 | C10 | 1.415622 |
| O4 | C8 | 1.394942 |
| N5 | N6 | 1.334239 |
| N5 | C20 | 1.336265 |
| N5 | C12 | 1.438034 |
| N6 | C22 | 1.307372 |
| N7 | C22 | 1.348455 |
| N7 | C20 | 1.310875 |
| C8 | C13 | 1.529134 |
| C8 | C12 | 1.531351 |
| C9 | H23 | 1.096325 |
| C9 | C10 | 1.527752 |
| C9 | C11 | 1.515322 |
| C10 | H25 | 1.089006 |
| C10 | H24 | 1.097559 |
| C11 | H27 | 1.095192 |
| C11 | H26 | 1.093654 |
| C11 | C14 | 1.524683 |
| C12 | H29 | 1.087510 |
| C12 | H28 | 1.090240 |
| C13 | C15 | 1.394243 |
| C13 | C16 | 1.391654 |
| C14 | H31 | 1.094219 |
| C14 | H30 | 1.094706 |
| C14 | C17 | 1.520482 |
| C15 | C18 | 1.387056 |
| C16 | C19 | 1.384487 |
| C16 | H32 | 1.081175 |
| C17 | H34 | 1.090744 |
| C17 | H35 | 1.091723 |
| C17 | H33 | 1.091689 |
| C18 | C21 | 1.383564 |
| C18 | H36 | 1.081164 |
| C19 | H37 | 1.080958 |
| C19 | C21 | 1.383298 |
| C20 | H38 | 1.079070 |
| C22 | H39 | 1.079502 |
Solvation input
| CPCM Dielectric | -0.02507817Eh |
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 | -1817.04540188 | Eh |
| Nuclear Repulsion | 2159.12467373 | Eh |
| Electronic Energy | -3976.17007561 | Eh |
| One Electron Energy | -6783.63691022 | Eh |
| Two Electron Energy | 2807.46683461 | Eh |
| Potential Energy | -3628.95932688 | Eh |
| Kinetic Energy | 1811.91392500 | Eh |
| Virial Ratio | 2.00283208 | |
| Dispersion correction | -0.021370157 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.15840 | 26.40404 | -0.75436 |
| y | 20.73061 | -21.66757 | -0.93696 |
| z | -8.02834 | 6.26912 | -1.75922 |
| μ [Debye] | 5.41695 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04540188 | Eh |
| Final Single Point Energy | -1817.06677203 | |
| CPCM Dielectric | -0.02507817 | Eh |
| Nuclear Repulsion | 2159.12467373 | Eh |
| Dispersion correction | -0.021370157 | Eh |
Report data
This HTML file
