GENERAL INFO
| Title: | propiconazole_RS_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206734 |
| 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 | 1.731169 |
| Cl2 | C21 | 1.727487 |
| O3 | C9 | 1.424967 |
| O3 | C8 | 1.392510 |
| O4 | C10 | 1.414764 |
| O4 | C8 | 1.398763 |
| N5 | C12 | 1.436764 |
| N5 | C20 | 1.335799 |
| N5 | N6 | 1.334607 |
| N6 | C22 | 1.308377 |
| N7 | C22 | 1.348567 |
| N7 | C20 | 1.310635 |
| C8 | C12 | 1.538521 |
| C8 | C13 | 1.525828 |
| C9 | C10 | 1.519509 |
| C9 | C11 | 1.512198 |
| C9 | H23 | 1.098001 |
| C10 | H24 | 1.096092 |
| C10 | H25 | 1.090576 |
| C11 | C14 | 1.523212 |
| C11 | H26 | 1.095287 |
| C11 | H27 | 1.094830 |
| C12 | H28 | 1.089986 |
| C12 | H29 | 1.087725 |
| C13 | C15 | 1.394274 |
| C13 | C16 | 1.391396 |
| C14 | C17 | 1.521053 |
| C14 | H30 | 1.094079 |
| C14 | H31 | 1.092875 |
| C15 | C18 | 1.386960 |
| C16 | C19 | 1.384687 |
| C16 | H32 | 1.080936 |
| C17 | H34 | 1.092083 |
| C17 | H33 | 1.091952 |
| C17 | H35 | 1.090785 |
| C18 | C21 | 1.383505 |
| C18 | H36 | 1.081181 |
| C19 | C21 | 1.383231 |
| C19 | H37 | 1.081142 |
| C20 | H38 | 1.078562 |
| C22 | H39 | 1.079015 |
Solvation input
| CPCM Dielectric | -0.02395154Eh |
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 | -1817.04495085 | Eh |
| Nuclear Repulsion | 2159.32255259 | Eh |
| Electronic Energy | -3976.36750344 | Eh |
| One Electron Energy | -6784.06036701 | Eh |
| Two Electron Energy | 2807.69286357 | Eh |
| Potential Energy | -3628.95917837 | Eh |
| Kinetic Energy | 1811.91422753 | Eh |
| Virial Ratio | 2.00283166 | |
| Dispersion correction | -0.022011011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.34694 | 39.66533 | 0.31839 |
| y | -20.77946 | 19.03710 | -1.74236 |
| z | 2.27688 | -2.31934 | -0.04247 |
| μ [Debye] | 4.50335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04495085 | Eh |
| Final Single Point Energy | -1817.06696186 | |
| CPCM Dielectric | -0.02395154 | Eh |
| Nuclear Repulsion | 2159.32255259 | Eh |
| Dispersion correction | -0.022011011 | Eh |
Report data
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