GENERAL INFO
| Title: | propiconazole_RS_CONF103_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206851 |
| 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 | 1.732732 |
| Cl2 | C21 | 1.727304 |
| O3 | C9 | 1.429773 |
| O3 | C8 | 1.393570 |
| O4 | C10 | 1.413976 |
| O4 | C8 | 1.391189 |
| N5 | C12 | 1.438555 |
| N5 | C20 | 1.336185 |
| N5 | N6 | 1.335077 |
| N6 | C22 | 1.307691 |
| N7 | C22 | 1.348818 |
| N7 | C20 | 1.311302 |
| C8 | C13 | 1.531100 |
| C8 | C12 | 1.530432 |
| C9 | C10 | 1.534914 |
| C9 | C11 | 1.518736 |
| C9 | H23 | 1.095563 |
| C10 | H25 | 1.095335 |
| C10 | H24 | 1.089816 |
| C11 | C14 | 1.525851 |
| C11 | H26 | 1.095430 |
| C11 | H27 | 1.094277 |
| C12 | H29 | 1.089088 |
| C12 | H28 | 1.088233 |
| C13 | C15 | 1.394709 |
| C13 | C16 | 1.391665 |
| C14 | C17 | 1.521988 |
| C14 | H31 | 1.094870 |
| C14 | H30 | 1.093440 |
| C15 | C18 | 1.386937 |
| C16 | C19 | 1.384544 |
| C16 | H32 | 1.080926 |
| C17 | H34 | 1.091422 |
| C17 | H35 | 1.090620 |
| C17 | H33 | 1.089032 |
| C18 | C21 | 1.383620 |
| C18 | H36 | 1.081237 |
| C19 | C21 | 1.383252 |
| C19 | H37 | 1.081066 |
| C20 | H38 | 1.078109 |
| C22 | H39 | 1.079083 |
Solvation input
| CPCM Dielectric | -0.02218642Eh |
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 | -1817.04200333 | Eh |
| Nuclear Repulsion | 2180.79877777 | Eh |
| Electronic Energy | -3997.84078110 | Eh |
| One Electron Energy | -6826.85601851 | Eh |
| Two Electron Energy | 2829.01523741 | Eh |
| Potential Energy | -3628.94458613 | Eh |
| Kinetic Energy | 1811.90258280 | Eh |
| Virial Ratio | 2.00283648 | |
| Dispersion correction | -0.023130469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.61824 | 36.65139 | 1.03316 |
| y | -18.06625 | 16.96005 | -1.10620 |
| z | 2.30460 | -1.41786 | 0.88674 |
| μ [Debye] | 4.45895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04200333 | Eh |
| Final Single Point Energy | -1817.0651338 | |
| CPCM Dielectric | -0.02218642 | Eh |
| Nuclear Repulsion | 2180.79877777 | Eh |
| Dispersion correction | -0.023130469 | Eh |
Report data
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