GENERAL INFO
| Title: | propiconazole_RR_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207253 |
| 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 | 1.733113 |
| Cl2 | C21 | 1.727734 |
| O3 | C9 | 1.426951 |
| O3 | C8 | 1.394263 |
| O4 | C10 | 1.417774 |
| O4 | C8 | 1.394711 |
| N5 | C12 | 1.437651 |
| N5 | C20 | 1.335472 |
| N5 | N6 | 1.333629 |
| N6 | C22 | 1.308400 |
| N7 | C22 | 1.347445 |
| N7 | C20 | 1.309902 |
| C8 | C12 | 1.534973 |
| C8 | C13 | 1.530871 |
| C9 | C10 | 1.537185 |
| C9 | C11 | 1.518268 |
| C9 | H23 | 1.092915 |
| C10 | H24 | 1.095989 |
| C10 | H25 | 1.089757 |
| C11 | C14 | 1.525082 |
| C11 | H27 | 1.095747 |
| C11 | H26 | 1.094488 |
| C12 | H29 | 1.089943 |
| C12 | H28 | 1.087712 |
| C13 | C15 | 1.393388 |
| C13 | C16 | 1.391653 |
| C14 | C17 | 1.522027 |
| C14 | H31 | 1.092860 |
| C14 | H30 | 1.092259 |
| C15 | C18 | 1.386529 |
| C16 | C19 | 1.384427 |
| C16 | H32 | 1.080704 |
| C17 | H34 | 1.092021 |
| C17 | H33 | 1.090952 |
| C17 | H35 | 1.090873 |
| C18 | C21 | 1.383625 |
| C18 | H36 | 1.081249 |
| C19 | C21 | 1.382926 |
| C19 | H37 | 1.081062 |
| C20 | H38 | 1.078938 |
| C22 | H39 | 1.078866 |
Solvation input
| CPCM Dielectric | -0.02496652Eh |
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 | -1817.04197265 | Eh |
| Nuclear Repulsion | 2230.78928713 | Eh |
| Electronic Energy | -4047.83125978 | Eh |
| One Electron Energy | -6927.18639419 | Eh |
| Two Electron Energy | 2879.35513441 | Eh |
| Potential Energy | -3628.95956638 | Eh |
| Kinetic Energy | 1811.91759373 | Eh |
| Virial Ratio | 2.00282815 | |
| Dispersion correction | -0.024047303 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.39484 | 27.39051 | -2.00433 |
| y | 11.79771 | -11.91648 | -0.11877 |
| z | -7.39521 | 6.91845 | -0.47676 |
| μ [Debye] | 5.24544 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04197265 | Eh |
| Final Single Point Energy | -1817.06601995 | |
| CPCM Dielectric | -0.02496652 | Eh |
| Nuclear Repulsion | 2230.78928713 | Eh |
| Dispersion correction | -0.024047303 | Eh |
Report data
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