GENERAL INFO
| Title: | propiconazole_RS_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206794 |
| 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 | 1.732215 |
| Cl2 | C21 | 1.728714 |
| O3 | C9 | 1.425301 |
| O3 | C8 | 1.391871 |
| O4 | C10 | 1.418432 |
| O4 | C8 | 1.395530 |
| N5 | C12 | 1.439170 |
| N5 | C20 | 1.336175 |
| N5 | N6 | 1.334776 |
| N6 | C22 | 1.307568 |
| N7 | C22 | 1.348296 |
| N7 | C20 | 1.310697 |
| C8 | C12 | 1.533063 |
| C8 | C13 | 1.529327 |
| C9 | C10 | 1.534953 |
| C9 | C11 | 1.512262 |
| C9 | H23 | 1.097631 |
| C10 | H24 | 1.092999 |
| C10 | H25 | 1.092558 |
| C11 | C14 | 1.523738 |
| C11 | H26 | 1.095212 |
| C11 | H27 | 1.094641 |
| C12 | H29 | 1.090251 |
| C12 | H28 | 1.087483 |
| C13 | C15 | 1.392765 |
| C13 | C16 | 1.391545 |
| C14 | C17 | 1.521044 |
| C14 | H30 | 1.094285 |
| C14 | H31 | 1.092943 |
| C15 | C18 | 1.386591 |
| C16 | C19 | 1.384281 |
| C16 | H32 | 1.081076 |
| C17 | H35 | 1.091940 |
| C17 | H33 | 1.091919 |
| C17 | H34 | 1.090758 |
| C18 | C21 | 1.383517 |
| C18 | H36 | 1.081133 |
| C19 | C21 | 1.382837 |
| C19 | H37 | 1.081067 |
| C20 | H38 | 1.078581 |
| C22 | H39 | 1.079041 |
Solvation input
| CPCM Dielectric | -0.02354693Eh |
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 | -1817.04467879 | Eh |
| Nuclear Repulsion | 2188.84154380 | Eh |
| Electronic Energy | -4005.88622259 | Eh |
| One Electron Energy | -6843.29910919 | Eh |
| Two Electron Energy | 2837.41288660 | Eh |
| Potential Energy | -3628.95555612 | Eh |
| Kinetic Energy | 1811.91087733 | Eh |
| Virial Ratio | 2.00283336 | |
| Dispersion correction | -0.022242537 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.51903 | 35.48542 | -1.03361 |
| y | -24.05842 | 22.41348 | -1.64494 |
| z | 10.66889 | -9.04886 | 1.62003 |
| μ [Debye] | 6.42964 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04467879 | Eh |
| Final Single Point Energy | -1817.06692133 | |
| CPCM Dielectric | -0.02354693 | Eh |
| Nuclear Repulsion | 2188.8415438 | Eh |
| Dispersion correction | -0.022242537 | Eh |
Report data
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