GENERAL INFO
| Title: | propiconazole_RS_CONF234_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206790 |
| 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 | 1.732807 |
| Cl2 | C21 | 1.727660 |
| O3 | C9 | 1.430235 |
| O3 | C8 | 1.396089 |
| O4 | C10 | 1.416195 |
| O4 | C8 | 1.390268 |
| N5 | C12 | 1.436376 |
| N5 | C20 | 1.335296 |
| N5 | N6 | 1.334542 |
| N6 | C22 | 1.308540 |
| N7 | C22 | 1.348487 |
| N7 | C20 | 1.310262 |
| C8 | C12 | 1.533856 |
| C8 | C13 | 1.529464 |
| C9 | C10 | 1.527882 |
| C9 | C11 | 1.522205 |
| C9 | H23 | 1.094785 |
| C10 | H25 | 1.095854 |
| C10 | H24 | 1.088235 |
| C11 | C14 | 1.527034 |
| C11 | H27 | 1.095448 |
| C11 | H26 | 1.092660 |
| C12 | H29 | 1.089305 |
| C12 | H28 | 1.088392 |
| C13 | C15 | 1.394124 |
| C13 | C16 | 1.391488 |
| C14 | C17 | 1.522379 |
| C14 | H30 | 1.094397 |
| C14 | H31 | 1.092668 |
| C15 | C18 | 1.386720 |
| C16 | C19 | 1.384719 |
| C16 | H32 | 1.081281 |
| C17 | H34 | 1.092130 |
| C17 | H33 | 1.091817 |
| C17 | H35 | 1.091108 |
| C18 | C21 | 1.383744 |
| C18 | H36 | 1.081150 |
| C19 | C21 | 1.383169 |
| C19 | H37 | 1.081094 |
| C20 | H38 | 1.078822 |
| C22 | H39 | 1.079133 |
Solvation input
| CPCM Dielectric | -0.02370968Eh |
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 | -1817.04221756 | Eh |
| Nuclear Repulsion | 2171.64884636 | Eh |
| Electronic Energy | -3988.69106392 | Eh |
| One Electron Energy | -6808.63844082 | Eh |
| Two Electron Energy | 2819.94737690 | Eh |
| Potential Energy | -3628.94811388 | Eh |
| Kinetic Energy | 1811.90589632 | Eh |
| Virial Ratio | 2.00283476 | |
| Dispersion correction | -0.022598159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.24973 | 37.11836 | 0.86863 |
| y | -14.65085 | 13.52167 | -1.12918 |
| z | 12.03034 | -11.42901 | 0.60133 |
| μ [Debye] | 3.93049 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04221756 | Eh |
| Final Single Point Energy | -1817.06481572 | |
| CPCM Dielectric | -0.02370968 | Eh |
| Nuclear Repulsion | 2171.64884636 | Eh |
| Dispersion correction | -0.022598159 | Eh |
Report data
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