GENERAL INFO
| Title: | propiconazole_RS_CONF182_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206810 |
| 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 | 1.732187 |
| Cl2 | C21 | 1.727679 |
| O3 | C9 | 1.430717 |
| O3 | C8 | 1.398802 |
| O4 | C10 | 1.414495 |
| O4 | C8 | 1.388752 |
| N5 | C12 | 1.436953 |
| N5 | C20 | 1.335725 |
| N5 | N6 | 1.334431 |
| N6 | C22 | 1.308098 |
| N7 | C22 | 1.348591 |
| N7 | C20 | 1.310216 |
| C8 | C12 | 1.531724 |
| C8 | C13 | 1.530996 |
| C9 | C10 | 1.527692 |
| C9 | C11 | 1.518766 |
| C9 | H23 | 1.094464 |
| C10 | H25 | 1.095906 |
| C10 | H24 | 1.089923 |
| C11 | C14 | 1.523943 |
| C11 | H27 | 1.095297 |
| C11 | H26 | 1.093930 |
| C12 | H28 | 1.089716 |
| C12 | H29 | 1.087903 |
| C13 | C15 | 1.394373 |
| C13 | C16 | 1.391733 |
| C14 | C17 | 1.520864 |
| C14 | H30 | 1.094361 |
| C14 | H31 | 1.094215 |
| C15 | C18 | 1.387182 |
| C16 | C19 | 1.384517 |
| C16 | H32 | 1.080679 |
| C17 | H34 | 1.091775 |
| C17 | H35 | 1.091749 |
| C17 | H33 | 1.090833 |
| C18 | C21 | 1.383532 |
| C18 | H36 | 1.081193 |
| C19 | C21 | 1.383248 |
| C19 | H37 | 1.081064 |
| C20 | H38 | 1.078567 |
| C22 | H39 | 1.079123 |
Solvation input
| CPCM Dielectric | -0.02560402Eh |
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 | -1817.04490129 | Eh |
| Nuclear Repulsion | 2158.27618556 | Eh |
| Electronic Energy | -3975.32108686 | Eh |
| One Electron Energy | -6782.04531838 | Eh |
| Two Electron Energy | 2806.72423153 | Eh |
| Potential Energy | -3628.95347239 | Eh |
| Kinetic Energy | 1811.90857109 | Eh |
| Virial Ratio | 2.00283476 | |
| Dispersion correction | -0.022004751 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.94684 | 40.80533 | 0.85849 |
| y | -18.73346 | 17.00444 | -1.72902 |
| z | 2.92532 | -3.07740 | -0.15207 |
| μ [Debye] | 4.92194 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04490129 | Eh |
| Final Single Point Energy | -1817.06690604 | |
| CPCM Dielectric | -0.02560402 | Eh |
| Nuclear Repulsion | 2158.27618556 | Eh |
| Dispersion correction | -0.022004751 | Eh |
Report data
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