GENERAL INFO
| Title: | propiconazole_RS_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/434645 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.731510 |
| Cl2 | C21 | 1.727965 |
| O3 | C8 | 1.392381 |
| O3 | C9 | 1.425900 |
| O4 | C8 | 1.394204 |
| O4 | C10 | 1.417204 |
| N5 | N6 | 1.334825 |
| N5 | C20 | 1.335932 |
| N5 | C12 | 1.437724 |
| N6 | C22 | 1.307841 |
| N7 | C20 | 1.310926 |
| N7 | C22 | 1.348578 |
| C8 | C13 | 1.530047 |
| C8 | C12 | 1.532555 |
| C9 | H23 | 1.093641 |
| C9 | C11 | 1.519125 |
| C9 | C10 | 1.527181 |
| C10 | H25 | 1.095226 |
| C10 | H24 | 1.089982 |
| C11 | H26 | 1.094782 |
| C11 | C14 | 1.524848 |
| C11 | H27 | 1.095118 |
| C12 | H28 | 1.087117 |
| C12 | H29 | 1.089726 |
| C13 | C16 | 1.391856 |
| C13 | C15 | 1.394159 |
| C14 | H31 | 1.092760 |
| C14 | H30 | 1.091527 |
| C14 | C17 | 1.522607 |
| C15 | C18 | 1.387184 |
| C16 | C19 | 1.384645 |
| C16 | H32 | 1.081326 |
| C17 | H35 | 1.091426 |
| C17 | H33 | 1.091856 |
| C17 | H34 | 1.093094 |
| C18 | H36 | 1.081286 |
| C18 | C21 | 1.383455 |
| C19 | H37 | 1.081157 |
| C19 | C21 | 1.383090 |
| C20 | H38 | 1.078281 |
| C22 | H39 | 1.079324 |
Solvation input
| CPCM Dielectric | -0.02281460Eh |
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 | -1817.04329748 | Eh |
| Nuclear Repulsion | 2188.52498193 | Eh |
| Electronic Energy | -4005.56827940 | Eh |
| One Electron Energy | -6842.55108892 | Eh |
| Two Electron Energy | 2836.98280951 | Eh |
| Potential Energy | -3628.94916272 | Eh |
| Kinetic Energy | 1811.90586524 | Eh |
| Virial Ratio | 2.00283537 | |
| Dispersion correction | -0.023145800 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.38744 | 34.44804 | 1.06059 |
| y | -8.04229 | 7.80594 | -0.23635 |
| z | 11.65914 | -10.06866 | 1.59048 |
| μ [Debye] | 4.89608 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04329748 | Eh |
| Final Single Point Energy | -1817.06644328 | |
| CPCM Dielectric | -0.0228146 | Eh |
| Nuclear Repulsion | 2188.52498193 | Eh |
| Dispersion correction | -0.023145800 | Eh |
Report data
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