GENERAL INFO
| Title: | propiconazole_RS_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206754 |
| 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 | 1.732027 |
| Cl2 | C21 | 1.728400 |
| O3 | C9 | 1.422222 |
| O3 | C8 | 1.386275 |
| O4 | C10 | 1.422537 |
| O4 | C8 | 1.401508 |
| N5 | C12 | 1.439523 |
| N5 | C20 | 1.336114 |
| N5 | N6 | 1.334828 |
| N6 | C22 | 1.307317 |
| N7 | C22 | 1.348224 |
| N7 | C20 | 1.310818 |
| C8 | C12 | 1.531658 |
| C8 | C13 | 1.529126 |
| C9 | C10 | 1.533834 |
| C9 | C11 | 1.512206 |
| C9 | H23 | 1.096978 |
| C10 | H24 | 1.093140 |
| C10 | H25 | 1.092232 |
| C11 | C14 | 1.526436 |
| C11 | H27 | 1.094659 |
| C11 | H26 | 1.094397 |
| C12 | H28 | 1.090323 |
| C12 | H29 | 1.087562 |
| C13 | C15 | 1.393413 |
| C13 | C16 | 1.391172 |
| C14 | C17 | 1.521821 |
| C14 | H30 | 1.092738 |
| C14 | H31 | 1.092692 |
| C15 | C18 | 1.386484 |
| C16 | C19 | 1.384487 |
| C16 | H32 | 1.080773 |
| C17 | H33 | 1.092131 |
| C17 | H34 | 1.090930 |
| C17 | H35 | 1.090772 |
| C18 | C21 | 1.383753 |
| C18 | H36 | 1.081187 |
| C19 | C21 | 1.382709 |
| C19 | H37 | 1.081046 |
| C20 | H38 | 1.078504 |
| C22 | H39 | 1.079063 |
Solvation input
| CPCM Dielectric | -0.02292984Eh |
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 | -1817.04409143 | Eh |
| Nuclear Repulsion | 2206.79388232 | Eh |
| Electronic Energy | -4023.83797375 | Eh |
| One Electron Energy | -6879.35099671 | Eh |
| Two Electron Energy | 2855.51302296 | Eh |
| Potential Energy | -3628.95928924 | Eh |
| Kinetic Energy | 1811.91519781 | Eh |
| Virial Ratio | 2.00283065 | |
| Dispersion correction | -0.022917046 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.18470 | 24.03298 | -1.15172 |
| y | -16.79306 | 15.37957 | -1.41349 |
| z | 18.18573 | -16.42992 | 1.75581 |
| μ [Debye] | 6.43396 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04409143 | Eh |
| Final Single Point Energy | -1817.06700848 | |
| CPCM Dielectric | -0.02292984 | Eh |
| Nuclear Repulsion | 2206.79388232 | Eh |
| Dispersion correction | -0.022917046 | Eh |
Report data
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