GENERAL INFO
| Title: | propiconazole_RS_CONF314_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206762 |
| 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 | 1.730610 |
| Cl2 | C21 | 1.727457 |
| O3 | C9 | 1.420696 |
| O3 | C8 | 1.383716 |
| O4 | C10 | 1.418922 |
| O4 | C8 | 1.399565 |
| N5 | C12 | 1.437623 |
| N5 | C20 | 1.336240 |
| N5 | N6 | 1.333980 |
| N6 | C22 | 1.306820 |
| N7 | C22 | 1.348276 |
| N7 | C20 | 1.310475 |
| C8 | C12 | 1.532827 |
| C8 | C13 | 1.528251 |
| C9 | C10 | 1.535323 |
| C9 | C11 | 1.517956 |
| C9 | H23 | 1.098341 |
| C10 | H24 | 1.092641 |
| C10 | H25 | 1.092245 |
| C11 | C14 | 1.525588 |
| C11 | H27 | 1.095226 |
| C11 | H26 | 1.093046 |
| C12 | H29 | 1.089850 |
| C12 | H28 | 1.087606 |
| C13 | C15 | 1.394593 |
| C13 | C16 | 1.391771 |
| C14 | C17 | 1.522189 |
| C14 | H30 | 1.094042 |
| C14 | H31 | 1.092520 |
| C15 | C18 | 1.387086 |
| C16 | C19 | 1.384550 |
| C16 | H32 | 1.080790 |
| C17 | H35 | 1.091886 |
| C17 | H34 | 1.091255 |
| C17 | H33 | 1.090998 |
| C18 | C21 | 1.383637 |
| C18 | H36 | 1.081195 |
| C19 | C21 | 1.383263 |
| C19 | H37 | 1.081060 |
| C20 | H38 | 1.078123 |
| C22 | H39 | 1.079092 |
Solvation input
| CPCM Dielectric | -0.02394991Eh |
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 | -1817.04283223 | Eh |
| Nuclear Repulsion | 2166.10684745 | Eh |
| Electronic Energy | -3983.14967969 | Eh |
| One Electron Energy | -6797.61166134 | Eh |
| Two Electron Energy | 2814.46198165 | Eh |
| Potential Energy | -3628.96482373 | Eh |
| Kinetic Energy | 1811.92199150 | Eh |
| Virial Ratio | 2.00282619 | |
| Dispersion correction | -0.021920979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.91718 | 34.77774 | 0.86056 |
| y | -14.15735 | 13.20706 | -0.95029 |
| z | 14.50528 | -12.97826 | 1.52702 |
| μ [Debye] | 5.06795 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04283223 | Eh |
| Final Single Point Energy | -1817.06475321 | |
| CPCM Dielectric | -0.02394991 | Eh |
| Nuclear Repulsion | 2166.10684745 | Eh |
| Dispersion correction | -0.021920979 | Eh |
Report data
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