GENERAL INFO
| Title: | propiconazole_RS_CONF286_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206776 |
| 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 | 1.733428 |
| Cl2 | C21 | 1.728016 |
| O3 | C9 | 1.422167 |
| O3 | C8 | 1.386878 |
| O4 | C10 | 1.418885 |
| O4 | C8 | 1.402454 |
| N5 | C12 | 1.437102 |
| N5 | C20 | 1.334667 |
| N5 | N6 | 1.334200 |
| N6 | C22 | 1.308244 |
| N7 | C22 | 1.347818 |
| N7 | C20 | 1.310282 |
| C8 | C12 | 1.532918 |
| C8 | C13 | 1.529751 |
| C9 | C10 | 1.522639 |
| C9 | C11 | 1.515433 |
| C9 | H23 | 1.098591 |
| C10 | H24 | 1.093601 |
| C10 | H25 | 1.091175 |
| C11 | C14 | 1.523748 |
| C11 | H26 | 1.095073 |
| C11 | H27 | 1.093850 |
| C12 | H29 | 1.089310 |
| C12 | H28 | 1.088238 |
| C13 | C15 | 1.394842 |
| C13 | C16 | 1.391250 |
| C14 | C17 | 1.521303 |
| C14 | H31 | 1.092716 |
| C14 | H30 | 1.090956 |
| C15 | C18 | 1.386723 |
| C16 | C19 | 1.384902 |
| C16 | H32 | 1.080556 |
| C17 | H35 | 1.092015 |
| C17 | H33 | 1.091926 |
| C17 | H34 | 1.090904 |
| C18 | C21 | 1.383710 |
| C18 | H36 | 1.081133 |
| C19 | C21 | 1.383032 |
| C19 | H37 | 1.080980 |
| C20 | H38 | 1.078681 |
| C22 | H39 | 1.079066 |
Solvation input
| CPCM Dielectric | -0.02355793Eh |
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 | -1817.04353261 | Eh |
| Nuclear Repulsion | 2178.70194996 | Eh |
| Electronic Energy | -3995.74548258 | Eh |
| One Electron Energy | -6822.84209420 | Eh |
| Two Electron Energy | 2827.09661162 | Eh |
| Potential Energy | -3628.96176257 | Eh |
| Kinetic Energy | 1811.91822996 | Eh |
| Virial Ratio | 2.00282866 | |
| Dispersion correction | -0.022710907 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.49479 | 37.44493 | 0.95014 |
| y | -10.38644 | 9.47073 | -0.91570 |
| z | 10.79275 | -10.15957 | 0.63318 |
| μ [Debye] | 3.72024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04353261 | Eh |
| Final Single Point Energy | -1817.06624352 | |
| CPCM Dielectric | -0.02355793 | Eh |
| Nuclear Repulsion | 2178.70194996 | Eh |
| Dispersion correction | -0.022710907 | Eh |
Report data
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