Title: | fenbuconazole_CONF58_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209226 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C19H17ClN4 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C24 | 1.733845 |
N2 | C8 | 1.435756 |
N2 | C19 | 1.336915 |
N2 | N3 | 1.336338 |
N3 | C23 | 1.308072 |
N4 | C23 | 1.348237 |
N4 | C19 | 1.309284 |
N5 | C12 | 1.149754 |
C6 | C8 | 1.558361 |
C6 | C7 | 1.542515 |
C6 | C9 | 1.524722 |
C6 | C12 | 1.465759 |
C7 | C10 | 1.524816 |
C7 | H25 | 1.092004 |
C7 | H26 | 1.089590 |
C8 | H28 | 1.089393 |
C8 | H27 | 1.088934 |
C9 | C14 | 1.392460 |
C9 | C13 | 1.392390 |
C10 | C11 | 1.506668 |
C10 | H30 | 1.094757 |
C10 | H29 | 1.092249 |
C11 | C16 | 1.393750 |
C11 | C15 | 1.392295 |
C13 | C17 | 1.387405 |
C13 | H31 | 1.083581 |
C14 | C18 | 1.387338 |
C14 | H32 | 1.082082 |
C15 | C21 | 1.387871 |
C15 | H33 | 1.082345 |
C16 | C22 | 1.385644 |
C16 | H34 | 1.083542 |
C17 | C20 | 1.387020 |
C17 | H35 | 1.082184 |
C18 | C20 | 1.386805 |
C18 | H36 | 1.082156 |
C19 | H37 | 1.078968 |
C20 | H38 | 1.082186 |
C21 | C24 | 1.384255 |
C21 | H39 | 1.081709 |
C22 | C24 | 1.385908 |
C22 | H40 | 1.081717 |
C23 | H41 | 1.079007 |
CPCM Dielectric | -0.03077338Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1413.54188899 | Eh |
Nuclear Repulsion | 2037.25391467 | Eh |
Electronic Energy | -3450.79580366 | Eh |
One Electron Energy | -5973.74060540 | Eh |
Two Electron Energy | 2522.94480174 | Eh |
Potential Energy | -2822.27018880 | Eh |
Kinetic Energy | 1408.72829981 | Eh |
Virial Ratio | 2.00341697 | |
Dispersion correction | -0.022527428 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -14.60654 | 13.79174 | -0.81480 |
y | 0.77089 | -0.33719 | 0.43370 |
z | -13.59991 | 12.57930 | -1.02062 |
μ [Debye] | 3.49776 |
Total Energy | -1413.54188899 | Eh |
CPCM Dielectric | -0.03077338 | Eh |
Nuclear Repulsion | 2037.25391467 | Eh |
Dispersion correction | -0.022527428 | Eh |