GENERAL INFO
| Title: | propiconazole_RS_CONF209_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206798 |
| 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 | 1.731980 |
| Cl2 | C21 | 1.727679 |
| O3 | C9 | 1.425535 |
| O3 | C8 | 1.391395 |
| O4 | C10 | 1.416153 |
| O4 | C8 | 1.391818 |
| N5 | C12 | 1.437003 |
| N5 | C20 | 1.335368 |
| N5 | N6 | 1.334706 |
| N6 | C22 | 1.307645 |
| N7 | C22 | 1.348700 |
| N7 | C20 | 1.310578 |
| C8 | C12 | 1.531626 |
| C8 | C13 | 1.529654 |
| C9 | C10 | 1.532496 |
| C9 | C11 | 1.517046 |
| C9 | H23 | 1.094214 |
| C10 | H25 | 1.094857 |
| C10 | H24 | 1.090359 |
| C11 | C14 | 1.525442 |
| C11 | H27 | 1.095146 |
| C11 | H26 | 1.095004 |
| C12 | H29 | 1.089060 |
| C12 | H28 | 1.088894 |
| C13 | C15 | 1.394181 |
| C13 | C16 | 1.391759 |
| C14 | C17 | 1.522264 |
| C14 | H31 | 1.093012 |
| C14 | H30 | 1.092618 |
| C15 | C18 | 1.387320 |
| C16 | C19 | 1.384348 |
| C16 | H32 | 1.081312 |
| C17 | H34 | 1.092551 |
| C17 | H33 | 1.091590 |
| C17 | H35 | 1.091195 |
| C18 | C21 | 1.383590 |
| C18 | H36 | 1.081250 |
| C19 | C21 | 1.383329 |
| C19 | H37 | 1.081088 |
| C20 | H38 | 1.078432 |
| C22 | H39 | 1.079140 |
Solvation input
| CPCM Dielectric | -0.02357942Eh |
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 | -1817.04333022 | Eh |
| Nuclear Repulsion | 2186.03895109 | Eh |
| Electronic Energy | -4003.08228132 | Eh |
| One Electron Energy | -6837.38105102 | Eh |
| Two Electron Energy | 2834.29876971 | Eh |
| Potential Energy | -3628.95795698 | Eh |
| Kinetic Energy | 1811.91462676 | Eh |
| Virial Ratio | 2.00283054 | |
| Dispersion correction | -0.022901826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.35294 | 33.32786 | 0.97492 |
| y | -8.86762 | 7.98369 | -0.88393 |
| z | 11.23655 | -10.44832 | 0.78823 |
| μ [Debye] | 3.89907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04333022 | Eh |
| Final Single Point Energy | -1817.06623205 | |
| CPCM Dielectric | -0.02357942 | Eh |
| Nuclear Repulsion | 2186.03895109 | Eh |
| Dispersion correction | -0.022901826 | Eh |
Report data
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