Title: | triadimenol_RS_CONF31_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205670 |
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 | 1.732627 |
O2 | C8 | 1.407842 |
O2 | H32 | 0.962301 |
O3 | C9 | 1.404404 |
O3 | C14 | 1.359621 |
N4 | C9 | 1.442771 |
N4 | N5 | 1.336796 |
N4 | C13 | 1.335995 |
N5 | C15 | 1.305877 |
N6 | C15 | 1.348701 |
N6 | C13 | 1.307702 |
C7 | C8 | 1.545597 |
C7 | C11 | 1.533250 |
C7 | C12 | 1.531723 |
C7 | C10 | 1.530045 |
C8 | C9 | 1.545431 |
C8 | H21 | 1.098972 |
C9 | H22 | 1.093980 |
C10 | H24 | 1.092087 |
C10 | H23 | 1.091512 |
C10 | H25 | 1.089824 |
C11 | H27 | 1.092713 |
C11 | H26 | 1.091434 |
C11 | H28 | 1.089009 |
C12 | H29 | 1.091690 |
C12 | H30 | 1.091502 |
C12 | H31 | 1.089367 |
C13 | H33 | 1.079184 |
C14 | C16 | 1.392430 |
C14 | C17 | 1.389217 |
C15 | H34 | 1.078416 |
C16 | C18 | 1.382403 |
C16 | H35 | 1.082187 |
C17 | C19 | 1.388892 |
C17 | H36 | 1.080066 |
C18 | C20 | 1.387513 |
C18 | H37 | 1.081276 |
C19 | C20 | 1.382294 |
C19 | H38 | 1.081097 |
CPCM Dielectric | -0.03194723Eh |
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 | -1319.31962782 | Eh |
Nuclear Repulsion | 1727.30092037 | Eh |
Electronic Energy | -3046.62054818 | Eh |
One Electron Energy | -5234.85738188 | Eh |
Two Electron Energy | 2188.23683370 | Eh |
Potential Energy | -2634.27206079 | Eh |
Kinetic Energy | 1314.95243298 | Eh |
Virial Ratio | 2.00332118 | |
Dispersion correction | -0.020272553 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 40.20824 | -39.53991 | 0.66834 |
y | -8.97286 | 8.19308 | -0.77978 |
z | 4.13769 | -3.68486 | 0.45283 |
μ [Debye] | 2.85292 |
Total Energy | -1319.31962782 | Eh |
CPCM Dielectric | -0.03194723 | Eh |
Nuclear Repulsion | 1727.30092037 | Eh |
Dispersion correction | -0.020272553 | Eh |