Title: | triadimenol_RS_CONF20_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205697 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pla Terrada, Paula |
Formula: | C14H18ClN3O2 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C20 | 1.733293 |
O2 | C8 | 1.404526 |
O2 | H32 | 0.961610 |
O3 | C9 | 1.392133 |
O3 | C14 | 1.359662 |
N4 | C9 | 1.454671 |
N4 | C13 | 1.336614 |
N4 | N5 | 1.335796 |
N5 | C15 | 1.307588 |
N6 | C15 | 1.347566 |
N6 | C13 | 1.311429 |
C7 | C8 | 1.549019 |
C7 | C12 | 1.533834 |
C7 | C10 | 1.529698 |
C7 | C11 | 1.528849 |
C8 | C9 | 1.526121 |
C8 | H21 | 1.100663 |
C9 | H22 | 1.093064 |
C10 | H23 | 1.093293 |
C10 | H24 | 1.091984 |
C10 | H25 | 1.091625 |
C11 | H26 | 1.092223 |
C11 | H27 | 1.090568 |
C11 | H28 | 1.089255 |
C12 | H31 | 1.092949 |
C12 | H29 | 1.092370 |
C12 | H30 | 1.091618 |
C13 | H33 | 1.077560 |
C14 | C16 | 1.392230 |
C14 | C17 | 1.389967 |
C15 | H34 | 1.078941 |
C16 | C18 | 1.382283 |
C16 | H35 | 1.082617 |
C17 | C19 | 1.388924 |
C17 | H36 | 1.081232 |
C18 | C20 | 1.387713 |
C18 | H37 | 1.081502 |
C19 | C20 | 1.382086 |
C19 | H38 | 1.081487 |
CPCM Dielectric | -0.02556619Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -1319.32916562 | Eh |
Nuclear Repulsion | 1730.70343788 | Eh |
Electronic Energy | -3050.03260350 | Eh |
One Electron Energy | -5241.96031661 | Eh |
Two Electron Energy | 2191.92771311 | Eh |
Potential Energy | -2634.27734641 | Eh |
Kinetic Energy | 1314.94818079 | Eh |
Virial Ratio | 2.00333168 | |
Dispersion correction | -0.020131120 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 35.19856 | -33.43748 | 1.76108 |
y | -14.76329 | 13.38075 | -1.38254 |
z | 3.82384 | -3.36922 | 0.45462 |
μ [Debye] | 5.80705 |
Total Energy | -1319.32916562 | Eh |
CPCM Dielectric | -0.02556619 | Eh |
Nuclear Repulsion | 1730.70343788 | Eh |
Dispersion correction | -0.020131120 | Eh |