GENERAL INFO
| Title: | propiconazole_RS_CONF302_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206766 |
| 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 | 1.729558 |
| Cl2 | C21 | 1.727936 |
| O3 | C9 | 1.422319 |
| O3 | C8 | 1.383823 |
| O4 | C10 | 1.421746 |
| O4 | C8 | 1.400457 |
| N5 | C12 | 1.438362 |
| N5 | C20 | 1.336769 |
| N5 | N6 | 1.334588 |
| N6 | C22 | 1.307772 |
| N7 | C22 | 1.348275 |
| N7 | C20 | 1.310240 |
| C8 | C13 | 1.533619 |
| C8 | C12 | 1.532200 |
| C9 | C10 | 1.537795 |
| C9 | C11 | 1.513071 |
| C9 | H23 | 1.098085 |
| C10 | H24 | 1.092791 |
| C10 | H25 | 1.092454 |
| C11 | C14 | 1.524740 |
| C11 | H27 | 1.094963 |
| C11 | H26 | 1.093940 |
| C12 | H29 | 1.089811 |
| C12 | H28 | 1.089727 |
| C13 | C15 | 1.394622 |
| C13 | C16 | 1.394266 |
| C14 | C17 | 1.520754 |
| C14 | H30 | 1.094652 |
| C14 | H31 | 1.093939 |
| C15 | C18 | 1.389313 |
| C16 | C19 | 1.383487 |
| C16 | H32 | 1.081272 |
| C17 | H33 | 1.091866 |
| C17 | H35 | 1.091810 |
| C17 | H34 | 1.090902 |
| C18 | C21 | 1.382016 |
| C18 | H36 | 1.081321 |
| C19 | C21 | 1.383586 |
| C19 | H37 | 1.081134 |
| C20 | H38 | 1.079900 |
| C22 | H39 | 1.079463 |
Solvation input
| CPCM Dielectric | -0.02722852Eh |
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 | -1817.04193165 | Eh |
| Nuclear Repulsion | 2195.81807154 | Eh |
| Electronic Energy | -4012.86000319 | Eh |
| One Electron Energy | -6857.35515484 | Eh |
| Two Electron Energy | 2844.49515165 | Eh |
| Potential Energy | -3628.94416286 | Eh |
| Kinetic Energy | 1811.90223121 | Eh |
| Virial Ratio | 2.00283663 | |
| Dispersion correction | -0.022363827 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.96602 | 29.30650 | 0.34048 |
| y | -20.97697 | 19.69537 | -1.28160 |
| z | 19.72771 | -17.44632 | 2.28140 |
| μ [Debye] | 6.70727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04193165 | Eh |
| Final Single Point Energy | -1817.06429547 | |
| CPCM Dielectric | -0.02722852 | Eh |
| Nuclear Repulsion | 2195.81807154 | Eh |
| Dispersion correction | -0.022363827 | Eh |
Report data
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