Title: | triadimenol_RS_CONF32_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205669 |
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 | 1.732751 |
O2 | C8 | 1.407905 |
O2 | H32 | 0.961509 |
O3 | C9 | 1.392172 |
O3 | C14 | 1.360880 |
N4 | C9 | 1.455766 |
N4 | N5 | 1.335536 |
N4 | C13 | 1.335071 |
N5 | C15 | 1.307818 |
N6 | C15 | 1.346165 |
N6 | C13 | 1.311938 |
C7 | C8 | 1.544885 |
C7 | C12 | 1.532912 |
C7 | C11 | 1.530062 |
C7 | C10 | 1.529384 |
C8 | C9 | 1.533274 |
C8 | H21 | 1.098236 |
C9 | H22 | 1.093429 |
C10 | H23 | 1.092708 |
C10 | H24 | 1.091814 |
C10 | H25 | 1.091338 |
C11 | H27 | 1.091889 |
C11 | H28 | 1.090206 |
C11 | H26 | 1.088540 |
C12 | H30 | 1.092412 |
C12 | H29 | 1.091497 |
C12 | H31 | 1.090538 |
C13 | H33 | 1.077633 |
C14 | C16 | 1.392076 |
C14 | C17 | 1.389509 |
C15 | H34 | 1.078360 |
C16 | C18 | 1.382246 |
C16 | H35 | 1.082297 |
C17 | C19 | 1.389234 |
C17 | H36 | 1.080905 |
C18 | C20 | 1.387664 |
C18 | H37 | 1.081193 |
C19 | C20 | 1.382286 |
C19 | H38 | 1.081177 |
CPCM Dielectric | -0.02970504Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.0000 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1319.32084799 | Eh |
Nuclear Repulsion | 1731.33834376 | Eh |
Electronic Energy | -3050.65919176 | Eh |
One Electron Energy | -5242.97530927 | Eh |
Two Electron Energy | 2192.31611751 | Eh |
Potential Energy | -2634.27960618 | Eh |
Kinetic Energy | 1314.95875819 | Eh |
Virial Ratio | 2.00331728 | |
Dispersion correction | -0.020303271 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 34.62295 | -33.32598 | 1.29696 |
y | -14.06619 | 13.19816 | -0.86803 |
z | 3.65868 | -3.01467 | 0.64401 |
μ [Debye] | 4.29130 |
Total Energy | -1319.32084799 | Eh |
CPCM Dielectric | -0.02970504 | Eh |
Nuclear Repulsion | 1731.33834376 | Eh |
Dispersion correction | -0.020303271 | Eh |