GENERAL INFO
| Title: | propiconazole_RS_CONF318_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/206760 |
| 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 | 1.732370 |
| Cl2 | C21 | 1.728497 |
| O3 | C9 | 1.421953 |
| O3 | C8 | 1.384707 |
| O4 | C10 | 1.418871 |
| O4 | C8 | 1.401491 |
| N5 | C12 | 1.438636 |
| N5 | C20 | 1.336037 |
| N5 | N6 | 1.334306 |
| N6 | C22 | 1.307294 |
| N7 | C22 | 1.348318 |
| N7 | C20 | 1.310627 |
| C8 | C12 | 1.534245 |
| C8 | C13 | 1.528590 |
| C9 | C10 | 1.526270 |
| C9 | C11 | 1.516760 |
| C9 | H23 | 1.099248 |
| C10 | H24 | 1.094508 |
| C10 | H25 | 1.090761 |
| C11 | C14 | 1.526389 |
| C11 | H27 | 1.095037 |
| C11 | H26 | 1.093353 |
| C12 | H29 | 1.090226 |
| C12 | H28 | 1.088226 |
| C13 | C15 | 1.394364 |
| C13 | C16 | 1.391883 |
| C14 | C17 | 1.521985 |
| C14 | H30 | 1.094270 |
| C14 | H31 | 1.092528 |
| C15 | C18 | 1.387264 |
| C16 | C19 | 1.384513 |
| C16 | H32 | 1.080514 |
| C17 | H34 | 1.091707 |
| C17 | H35 | 1.090996 |
| C17 | H33 | 1.090770 |
| C18 | C21 | 1.383296 |
| C18 | H36 | 1.080995 |
| C19 | C21 | 1.383131 |
| C19 | H37 | 1.080863 |
| C20 | H38 | 1.078370 |
| C22 | H39 | 1.079092 |
Solvation input
| CPCM Dielectric | -0.02391658Eh |
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 | -1817.04270003 | Eh |
| Nuclear Repulsion | 2163.17776165 | Eh |
| Electronic Energy | -3980.22046168 | Eh |
| One Electron Energy | -6791.80273636 | Eh |
| Two Electron Energy | 2811.58227468 | Eh |
| Potential Energy | -3628.95539927 | Eh |
| Kinetic Energy | 1811.91269924 | Eh |
| Virial Ratio | 2.00283126 | |
| Dispersion correction | -0.021942753 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.46798 | 36.21734 | 0.74936 |
| y | -13.34700 | 12.52076 | -0.82624 |
| z | 13.88608 | -12.47554 | 1.41054 |
| μ [Debye] | 4.57089 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1817.04270003 | Eh |
| Final Single Point Energy | -1817.06464279 | |
| CPCM Dielectric | -0.02391658 | Eh |
| Nuclear Repulsion | 2163.17776165 | Eh |
| Dispersion correction | -0.021942753 | Eh |
Report data
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