GENERAL INFO
| Title: | propiconazole_RS_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206838 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C15H17Cl2N3O2 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732260 |
| Cl2 | C21 | 1.728525 |
| O3 | C9 | 1.425745 |
| O3 | C8 | 1.396482 |
| O4 | C10 | 1.417605 |
| O4 | C8 | 1.400401 |
| N5 | C12 | 1.439945 |
| N5 | C20 | 1.335549 |
| N5 | N6 | 1.334739 |
| N6 | C22 | 1.307285 |
| N7 | C22 | 1.347970 |
| N7 | C20 | 1.310669 |
| C8 | C12 | 1.539547 |
| C8 | C13 | 1.522797 |
| C9 | C10 | 1.517149 |
| C9 | C11 | 1.512296 |
| C9 | H23 | 1.097346 |
| C10 | H24 | 1.097067 |
| C10 | H25 | 1.089851 |
| C11 | C14 | 1.526172 |
| C11 | H27 | 1.094727 |
| C11 | H26 | 1.094150 |
| C12 | H29 | 1.090745 |
| C12 | H28 | 1.087081 |
| C13 | C15 | 1.393055 |
| C13 | C16 | 1.390774 |
| C14 | C17 | 1.521196 |
| C14 | H30 | 1.092805 |
| C14 | H31 | 1.092690 |
| C15 | C18 | 1.386262 |
| C16 | C19 | 1.384546 |
| C16 | H32 | 1.080534 |
| C17 | H33 | 1.091779 |
| C17 | H35 | 1.091147 |
| C17 | H34 | 1.090862 |
| C18 | C21 | 1.383704 |
| C18 | H36 | 1.081027 |
| C19 | C21 | 1.382686 |
| C19 | H37 | 1.081041 |
| C20 | H38 | 1.077837 |
| C22 | H39 | 1.078846 |
Solvation input
| CPCM Dielectric | -0.02393904Eh |
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 | -1817.04312918 | Eh |
| Nuclear Repulsion | 2190.91904480 | Eh |
| Electronic Energy | -4007.96217398 | Eh |
| One Electron Energy | -6847.54873907 | Eh |
| Two Electron Energy | 2839.58656509 | Eh |
| Potential Energy | -3628.96372228 | Eh |
| Kinetic Energy | 1811.92059310 | Eh |
| Virial Ratio | 2.00282713 | |
| Dispersion correction | -0.022401958 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.66359 | 35.11372 | -1.54987 |
| y | -21.35864 | 20.10664 | -1.25200 |
| z | 10.10106 | -8.18519 | 1.91587 |
| μ [Debye] | 7.02575 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04312918 | Eh |
| CPCM Dielectric | -0.02393904 | Eh |
| Nuclear Repulsion | 2190.9190448 | Eh |
| Dispersion correction | -0.022401958 | Eh |
Report data
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