GENERAL INFO
| Title: | propiconazole_RR_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207278 |
| 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 | 1.731575 |
| Cl2 | C21 | 1.728577 |
| O3 | C9 | 1.428922 |
| O3 | C8 | 1.398274 |
| O4 | C10 | 1.416993 |
| O4 | C8 | 1.396292 |
| N5 | C12 | 1.439759 |
| N5 | C20 | 1.336537 |
| N5 | N6 | 1.335100 |
| N6 | C22 | 1.307616 |
| N7 | C22 | 1.348263 |
| N7 | C20 | 1.310788 |
| C8 | C12 | 1.534707 |
| C8 | C13 | 1.528370 |
| C9 | C10 | 1.526033 |
| C9 | C11 | 1.519066 |
| C9 | H23 | 1.095336 |
| C10 | H24 | 1.095579 |
| C10 | H25 | 1.089101 |
| C11 | C14 | 1.524556 |
| C11 | H26 | 1.095646 |
| C11 | H27 | 1.093791 |
| C12 | H29 | 1.090372 |
| C12 | H28 | 1.086969 |
| C13 | C15 | 1.392647 |
| C13 | C16 | 1.390715 |
| C14 | C17 | 1.521714 |
| C14 | H31 | 1.093413 |
| C14 | H30 | 1.091534 |
| C15 | C18 | 1.385792 |
| C16 | C19 | 1.384655 |
| C16 | H32 | 1.080958 |
| C17 | H35 | 1.091999 |
| C17 | H33 | 1.091956 |
| C17 | H34 | 1.090900 |
| C18 | C21 | 1.383745 |
| C18 | H36 | 1.081259 |
| C19 | C21 | 1.382447 |
| C19 | H37 | 1.081024 |
| C20 | H38 | 1.078569 |
| C22 | H39 | 1.079050 |
Solvation input
| CPCM Dielectric | -0.02416013Eh |
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 | -1817.04267839 | Eh |
| Nuclear Repulsion | 2236.04219488 | Eh |
| Electronic Energy | -4053.08487328 | Eh |
| One Electron Energy | -6937.95342356 | Eh |
| Two Electron Energy | 2884.86855028 | Eh |
| Potential Energy | -3628.95114426 | Eh |
| Kinetic Energy | 1811.90846587 | Eh |
| Virial Ratio | 2.00283359 | |
| Dispersion correction | -0.024277863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.58278 | 24.39556 | -2.18722 |
| y | 10.23597 | -9.43365 | 0.80231 |
| z | -12.22228 | 11.08084 | -1.14145 |
| μ [Debye] | 6.59425 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04267839 | Eh |
| Final Single Point Energy | -1817.06695626 | |
| CPCM Dielectric | -0.02416013 | Eh |
| Nuclear Repulsion | 2236.04219488 | Eh |
| Dispersion correction | -0.024277863 | Eh |
Report data
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