GENERAL INFO
| Title: | propiconazole_RS_CONF61_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206736 |
| 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 | 1.731311 |
| Cl2 | C21 | 1.728457 |
| O3 | C9 | 1.428677 |
| O3 | C8 | 1.395556 |
| O4 | C10 | 1.418393 |
| O4 | C8 | 1.394686 |
| N5 | C12 | 1.439302 |
| N5 | C20 | 1.336345 |
| N5 | N6 | 1.334798 |
| N6 | C22 | 1.307398 |
| N7 | C22 | 1.348421 |
| N7 | C20 | 1.310705 |
| C8 | C12 | 1.534084 |
| C8 | C13 | 1.528989 |
| C9 | C10 | 1.530293 |
| C9 | C11 | 1.520222 |
| C9 | H23 | 1.093198 |
| C10 | H25 | 1.094809 |
| C10 | H24 | 1.089970 |
| C11 | C14 | 1.527026 |
| C11 | H27 | 1.094980 |
| C11 | H26 | 1.094192 |
| C12 | H28 | 1.090435 |
| C12 | H29 | 1.087402 |
| C13 | C15 | 1.392630 |
| C13 | C16 | 1.391586 |
| C14 | C17 | 1.522832 |
| C14 | H31 | 1.094695 |
| C14 | H30 | 1.092409 |
| C15 | C18 | 1.386626 |
| C16 | C19 | 1.384180 |
| C16 | H32 | 1.081037 |
| C17 | H34 | 1.091935 |
| C17 | H35 | 1.091130 |
| C17 | H33 | 1.090897 |
| C18 | C21 | 1.383476 |
| C18 | H36 | 1.081143 |
| C19 | C21 | 1.382817 |
| C19 | H37 | 1.081098 |
| C20 | H38 | 1.078650 |
| C22 | H39 | 1.079052 |
Solvation input
| CPCM Dielectric | -0.02389180Eh |
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 | -1817.04254861 | Eh |
| Nuclear Repulsion | 2183.54552482 | Eh |
| Electronic Energy | -4000.58807343 | Eh |
| One Electron Energy | -6832.81317766 | Eh |
| Two Electron Energy | 2832.22510423 | Eh |
| Potential Energy | -3628.94893670 | Eh |
| Kinetic Energy | 1811.90638810 | Eh |
| Virial Ratio | 2.00283467 | |
| Dispersion correction | -0.022264401 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.89708 | 31.53268 | -1.36439 |
| y | -20.20697 | 18.56866 | -1.63831 |
| z | 19.06649 | -17.51436 | 1.55213 |
| μ [Debye] | 6.70320 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04254861 | Eh |
| Final Single Point Energy | -1817.06481301 | |
| CPCM Dielectric | -0.0238918 | Eh |
| Nuclear Repulsion | 2183.54552482 | Eh |
| Dispersion correction | -0.022264401 | Eh |
Report data
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