GENERAL INFO
| Title: | propiconazole_RS_CONF115_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206844 |
| 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 | 1.733021 |
| Cl2 | C21 | 1.728114 |
| O3 | C9 | 1.422018 |
| O3 | C8 | 1.387818 |
| O4 | C10 | 1.415829 |
| O4 | C8 | 1.401020 |
| N5 | C12 | 1.437804 |
| N5 | N6 | 1.335063 |
| N5 | C20 | 1.334921 |
| N6 | C22 | 1.307974 |
| N7 | C22 | 1.348601 |
| N7 | C20 | 1.310860 |
| C8 | C12 | 1.536469 |
| C8 | C13 | 1.526982 |
| C9 | C10 | 1.520120 |
| C9 | C11 | 1.512271 |
| C9 | H23 | 1.097782 |
| C10 | H24 | 1.095244 |
| C10 | H25 | 1.090522 |
| C11 | C14 | 1.525774 |
| C11 | H27 | 1.095083 |
| C11 | H26 | 1.094199 |
| C12 | H29 | 1.089381 |
| C12 | H28 | 1.089063 |
| C13 | C15 | 1.394438 |
| C13 | C16 | 1.391735 |
| C14 | C17 | 1.520875 |
| C14 | H30 | 1.092935 |
| C14 | H31 | 1.092896 |
| C15 | C18 | 1.387335 |
| C16 | C19 | 1.384506 |
| C16 | H32 | 1.080386 |
| C17 | H33 | 1.091875 |
| C17 | H34 | 1.091098 |
| C17 | H35 | 1.091004 |
| C18 | C21 | 1.383471 |
| C18 | H36 | 1.081103 |
| C19 | C21 | 1.383169 |
| C19 | H37 | 1.081104 |
| C20 | H38 | 1.078531 |
| C22 | H39 | 1.079072 |
Solvation input
| CPCM Dielectric | -0.02222097Eh |
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 | -1817.04392763 | Eh |
| Nuclear Repulsion | 2180.23374239 | Eh |
| Electronic Energy | -3997.27767002 | Eh |
| One Electron Energy | -6825.76941983 | Eh |
| Two Electron Energy | 2828.49174981 | Eh |
| Potential Energy | -3628.96525431 | Eh |
| Kinetic Energy | 1811.92132668 | Eh |
| Virial Ratio | 2.00282717 | |
| Dispersion correction | -0.022453850 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.28924 | 31.89438 | 0.60514 |
| y | -10.55726 | 9.64485 | -0.91240 |
| z | 11.03789 | -10.41996 | 0.61793 |
| μ [Debye] | 3.19551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04392763 | Eh |
| Final Single Point Energy | -1817.06638148 | |
| CPCM Dielectric | -0.02222097 | Eh |
| Nuclear Repulsion | 2180.23374239 | Eh |
| Dispersion correction | -0.022453850 | Eh |
Report data
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