GENERAL INFO
| Title: | propiconazole_RS_CONF169_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206815 |
| 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 | 1.732821 |
| Cl2 | C21 | 1.727753 |
| O3 | C9 | 1.424614 |
| O3 | C8 | 1.391428 |
| O4 | C10 | 1.418280 |
| O4 | C8 | 1.394008 |
| N5 | C12 | 1.437574 |
| N5 | C20 | 1.335256 |
| N5 | N6 | 1.333352 |
| N6 | C22 | 1.308026 |
| N7 | C22 | 1.347299 |
| N7 | C20 | 1.309562 |
| C8 | C12 | 1.534200 |
| C8 | C13 | 1.530299 |
| C9 | C10 | 1.539194 |
| C9 | C11 | 1.515962 |
| C9 | H23 | 1.096343 |
| C10 | H25 | 1.093777 |
| C10 | H24 | 1.091374 |
| C11 | C14 | 1.523952 |
| C11 | H27 | 1.095158 |
| C11 | H26 | 1.094002 |
| C12 | H28 | 1.090002 |
| C12 | H29 | 1.088191 |
| C13 | C15 | 1.393326 |
| C13 | C16 | 1.392124 |
| C14 | C17 | 1.520588 |
| C14 | H30 | 1.094381 |
| C14 | H31 | 1.093900 |
| C15 | C18 | 1.387099 |
| C16 | C19 | 1.384062 |
| C16 | H32 | 1.080736 |
| C17 | H34 | 1.091628 |
| C17 | H35 | 1.091529 |
| C17 | H33 | 1.090557 |
| C18 | C21 | 1.383454 |
| C18 | H36 | 1.081163 |
| C19 | C21 | 1.383168 |
| C19 | H37 | 1.081021 |
| C20 | H38 | 1.078982 |
| C22 | H39 | 1.078876 |
Solvation input
| CPCM Dielectric | -0.02461258Eh |
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 | -1817.04344101 | Eh |
| Nuclear Repulsion | 2177.93929477 | Eh |
| Electronic Energy | -3994.98273578 | Eh |
| One Electron Energy | -6821.37011764 | Eh |
| Two Electron Energy | 2826.38738186 | Eh |
| Potential Energy | -3628.96671693 | Eh |
| Kinetic Energy | 1811.92327592 | Eh |
| Virial Ratio | 2.00282582 | |
| Dispersion correction | -0.022091960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.70109 | 32.05234 | -0.64875 |
| y | -21.31242 | 19.44383 | -1.86859 |
| z | 18.70880 | -18.06813 | 0.64067 |
| μ [Debye] | 5.28483 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04344101 | Eh |
| Final Single Point Energy | -1817.06553297 | |
| CPCM Dielectric | -0.02461258 | Eh |
| Nuclear Repulsion | 2177.93929477 | Eh |
| Dispersion correction | -0.022091960 | Eh |
Report data
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