GENERAL INFO
| Title: | propiconazole_RR_CONF199_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207281 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732219 |
| Cl2 | C21 | 1.727642 |
| O3 | C9 | 1.428616 |
| O3 | C8 | 1.398075 |
| O4 | C10 | 1.415449 |
| O4 | C8 | 1.392355 |
| N5 | C12 | 1.437307 |
| N5 | C20 | 1.336056 |
| N5 | N6 | 1.334588 |
| N6 | C22 | 1.307381 |
| N7 | C22 | 1.348503 |
| N7 | C20 | 1.310402 |
| C8 | C12 | 1.534416 |
| C8 | C13 | 1.527280 |
| C9 | C10 | 1.522563 |
| C9 | C11 | 1.518673 |
| C9 | H23 | 1.098290 |
| C10 | H24 | 1.097225 |
| C10 | H25 | 1.088082 |
| C11 | C14 | 1.525945 |
| C11 | H27 | 1.094715 |
| C11 | H26 | 1.092570 |
| C12 | H28 | 1.088889 |
| C12 | H29 | 1.088634 |
| C13 | C15 | 1.394082 |
| C13 | C16 | 1.391442 |
| C14 | C17 | 1.522167 |
| C14 | H30 | 1.093983 |
| C14 | H31 | 1.092464 |
| C15 | C18 | 1.386785 |
| C16 | C19 | 1.384649 |
| C16 | H32 | 1.081069 |
| C17 | H34 | 1.091957 |
| C17 | H35 | 1.091149 |
| C17 | H33 | 1.090925 |
| C18 | C21 | 1.383844 |
| C18 | H36 | 1.081221 |
| C19 | C21 | 1.383032 |
| C19 | H37 | 1.081051 |
| C20 | H38 | 1.078367 |
| C22 | H39 | 1.079044 |
Solvation input
| CPCM Dielectric | -0.02270904Eh |
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 | -1817.04294386 | Eh |
| Nuclear Repulsion | 2162.84690380 | Eh |
| Electronic Energy | -3979.88984766 | Eh |
| One Electron Energy | -6790.89361043 | Eh |
| Two Electron Energy | 2811.00376277 | Eh |
| Potential Energy | -3628.95735637 | Eh |
| Kinetic Energy | 1811.91441250 | Eh |
| Virial Ratio | 2.00283045 | |
| Dispersion correction | -0.021818107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.80034 | 25.87993 | -0.92041 |
| y | 25.17522 | -26.20718 | -1.03197 |
| z | -9.92661 | 9.37908 | -0.54753 |
| μ [Debye] | 3.78027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04294386 | Eh |
| CPCM Dielectric | -0.02270904 | Eh |
| Nuclear Repulsion | 2162.8469038 | Eh |
| Dispersion correction | -0.021818107 | Eh |
Report data
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