GENERAL INFO
| Title: | propiconazole_RR_CONF189_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207285 |
| 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 | 1.730869 |
| Cl2 | C21 | 1.727557 |
| O3 | C9 | 1.421358 |
| O3 | C8 | 1.392270 |
| O4 | C10 | 1.416631 |
| O4 | C8 | 1.397820 |
| N5 | C12 | 1.437021 |
| N5 | C20 | 1.336344 |
| N5 | N6 | 1.334674 |
| N6 | C22 | 1.308361 |
| N7 | C22 | 1.348473 |
| N7 | C20 | 1.310408 |
| C8 | C12 | 1.541369 |
| C8 | C13 | 1.525203 |
| C9 | C10 | 1.525802 |
| C9 | C11 | 1.521068 |
| C9 | H23 | 1.093080 |
| C10 | H25 | 1.094217 |
| C10 | H24 | 1.091297 |
| C11 | C14 | 1.523704 |
| C11 | H26 | 1.095372 |
| C11 | H27 | 1.094462 |
| C12 | H28 | 1.089389 |
| C12 | H29 | 1.088080 |
| C13 | C15 | 1.393622 |
| C13 | C16 | 1.391976 |
| C14 | C17 | 1.522032 |
| C14 | H31 | 1.093933 |
| C14 | H30 | 1.092009 |
| C15 | C18 | 1.387567 |
| C16 | C19 | 1.383934 |
| C16 | H32 | 1.080452 |
| C17 | H34 | 1.091980 |
| C17 | H35 | 1.091976 |
| C17 | H33 | 1.090694 |
| C18 | C21 | 1.382909 |
| C18 | H36 | 1.081261 |
| C19 | C21 | 1.383458 |
| C19 | H37 | 1.081227 |
| C20 | H38 | 1.078700 |
| C22 | H39 | 1.079154 |
Solvation input
| CPCM Dielectric | -0.02375784Eh |
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 | -1817.04090175 | Eh |
| Nuclear Repulsion | 2197.16409498 | Eh |
| Electronic Energy | -4014.20499673 | Eh |
| One Electron Energy | -6859.78015933 | Eh |
| Two Electron Energy | 2845.57516261 | Eh |
| Potential Energy | -3628.95180948 | Eh |
| Kinetic Energy | 1811.91090773 | Eh |
| Virial Ratio | 2.00283126 | |
| Dispersion correction | -0.023468998 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.99721 | 19.54030 | -0.45691 |
| y | 18.80594 | -19.37953 | -0.57359 |
| z | -12.33103 | 11.07836 | -1.25267 |
| μ [Debye] | 3.68950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04090175 | Eh |
| Final Single Point Energy | -1817.06437075 | |
| CPCM Dielectric | -0.02375784 | Eh |
| Nuclear Repulsion | 2197.16409498 | Eh |
| Dispersion correction | -0.023468998 | Eh |
Report data
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