Title: | triticonazole_E_CONF2_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205648 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C17H20ClN3O |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
O1 | C6 | 1.397565 |
O1 | H28 | 0.969347 |
N2 | C10 | 1.443971 |
N2 | N3 | 1.337691 |
N2 | C14 | 1.332394 |
N3 | C15 | 1.310551 |
N4 | C15 | 1.344662 |
N4 | C14 | 1.313737 |
C5 | C6 | 1.555406 |
C5 | C7 | 1.532499 |
C5 | C11 | 1.531915 |
C5 | C12 | 1.522855 |
C6 | C10 | 1.547352 |
C6 | C8 | 1.522680 |
C7 | C9 | 1.533791 |
C7 | H17 | 1.092854 |
C7 | H16 | 1.091061 |
C8 | C9 | 1.516014 |
C8 | C13 | 1.333182 |
C9 | H19 | 1.092267 |
C9 | H18 | 1.091704 |
C10 | H21 | 1.090533 |
C10 | H20 | 1.088688 |
C11 | H24 | 1.092154 |
C11 | H22 | 1.091876 |
C11 | H23 | 1.089944 |
C12 | H27 | 1.091946 |
C12 | H26 | 1.091761 |
C12 | H25 | 1.091364 |
C13 | C31 | 1.474196 |
C13 | H42 | 1.088979 |
C14 | H29 | 1.078679 |
C15 | H30 | 1.078457 |
C31 | C34 | 1.395714 |
C31 | C33 | 1.394859 |
C32 | Cl41 | 1.734540 |
C32 | C36 | 1.385237 |
C32 | C35 | 1.385080 |
C33 | C36 | 1.386515 |
C33 | H37 | 1.080389 |
C34 | C35 | 1.384699 |
C34 | H38 | 1.082674 |
C35 | H39 | 1.081673 |
C36 | H40 | 1.081833 |
CPCM Dielectric | -0.02351596Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Cl | 2.3800 |
Value | Units | |
---|---|---|
Total Energy | -1359.62016193 | Eh |
Nuclear Repulsion | 2032.25605034 | Eh |
Electronic Energy | -3391.87621227 | Eh |
One Electron Energy | -5895.92588895 | Eh |
Two Electron Energy | 2504.04967668 | Eh |
Potential Energy | -2714.59900005 | Eh |
Kinetic Energy | 1354.97883812 | Eh |
Virial Ratio | 2.00342538 | |
Dispersion correction | -0.027072901 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 40.23264 | -37.68281 | 2.54983 |
y | 3.00414 | -3.52047 | -0.51633 |
z | 2.36148 | -1.37437 | 0.98711 |
μ [Debye] | 7.07270 |
Total Energy | -1359.62016193 | Eh |
CPCM Dielectric | -0.02351596 | Eh |
Nuclear Repulsion | 2032.25605034 | Eh |
Dispersion correction | -0.027072901 | Eh |