Title: | penconazole_CONF5_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207491 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C13H15Cl2N3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C11 | 1.733675 |
Cl2 | C17 | 1.729093 |
N3 | C8 | 1.444235 |
N3 | C16 | 1.334761 |
N3 | N4 | 1.333801 |
N4 | C18 | 1.308411 |
N5 | C18 | 1.347025 |
N5 | C16 | 1.311835 |
C6 | C8 | 1.533211 |
C6 | C7 | 1.530317 |
C6 | C9 | 1.510065 |
C6 | H19 | 1.091774 |
C7 | C10 | 1.523012 |
C7 | H20 | 1.094868 |
C7 | H21 | 1.094377 |
C8 | H22 | 1.090625 |
C8 | H23 | 1.089525 |
C9 | C12 | 1.394906 |
C9 | C11 | 1.392572 |
C10 | C13 | 1.520645 |
C10 | H24 | 1.094230 |
C10 | H25 | 1.093383 |
C11 | C14 | 1.388705 |
C12 | C15 | 1.382924 |
C12 | H26 | 1.083071 |
C13 | H28 | 1.091918 |
C13 | H27 | 1.091804 |
C13 | H29 | 1.090876 |
C14 | C17 | 1.381983 |
C14 | H30 | 1.081067 |
C15 | C17 | 1.385330 |
C15 | H31 | 1.081175 |
C16 | H32 | 1.079109 |
C18 | H33 | 1.079016 |
CPCM Dielectric | -0.02204426Eh |
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 | -1589.16742374 | Eh |
Nuclear Repulsion | 1578.00982880 | Eh |
Electronic Energy | -3167.17725253 | Eh |
One Electron Energy | -5312.92620134 | Eh |
Two Electron Energy | 2145.74894881 | Eh |
Potential Energy | -3174.05896208 | Eh |
Kinetic Energy | 1584.89153835 | Eh |
Virial Ratio | 2.00269790 | |
Dispersion correction | -0.017942366 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -28.37860 | 27.28693 | -1.09167 |
y | 12.06095 | -10.40793 | 1.65303 |
z | -11.00932 | 9.51683 | -1.49249 |
μ [Debye] | 6.30435 |
Total Energy | -1589.16742374 | Eh |
CPCM Dielectric | -0.02204426 | Eh |
Nuclear Repulsion | 1578.0098288 | Eh |
Dispersion correction | -0.017942366 | Eh |