Title: | triadimenol_RR_CONF7_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/205717 |
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 | 1.732933 |
O2 | C8 | 1.408034 |
O2 | H32 | 0.964153 |
O3 | C9 | 1.403839 |
O3 | C14 | 1.361774 |
N4 | C9 | 1.451691 |
N4 | N5 | 1.338675 |
N4 | C13 | 1.338500 |
N5 | C15 | 1.306699 |
N6 | C15 | 1.347907 |
N6 | C13 | 1.310382 |
C7 | C8 | 1.544769 |
C7 | C12 | 1.532617 |
C7 | C11 | 1.530155 |
C7 | C10 | 1.529246 |
C8 | C9 | 1.541981 |
C8 | H21 | 1.095282 |
C9 | H22 | 1.091984 |
C10 | H24 | 1.093468 |
C10 | H23 | 1.091375 |
C10 | H25 | 1.088875 |
C11 | H26 | 1.092296 |
C11 | H27 | 1.091209 |
C11 | H28 | 1.090975 |
C12 | H31 | 1.092230 |
C12 | H29 | 1.091164 |
C12 | H30 | 1.090338 |
C13 | H33 | 1.077412 |
C14 | C16 | 1.392525 |
C14 | C17 | 1.389242 |
C15 | H34 | 1.078450 |
C16 | C18 | 1.382188 |
C16 | H35 | 1.082283 |
C17 | C19 | 1.389354 |
C17 | H36 | 1.080526 |
C18 | C20 | 1.387597 |
C18 | H37 | 1.081193 |
C19 | C20 | 1.382270 |
C19 | H38 | 1.081204 |
CPCM Dielectric | -0.02891816Eh |
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 | -1319.31879563 | Eh |
Nuclear Repulsion | 1728.89588718 | Eh |
Electronic Energy | -3048.21468281 | Eh |
One Electron Energy | -5238.06026798 | Eh |
Two Electron Energy | 2189.84558518 | Eh |
Potential Energy | -2634.25836759 | Eh |
Kinetic Energy | 1314.93957196 | Eh |
Virial Ratio | 2.00333036 | |
Dispersion correction | -0.020387405 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 40.58082 | -39.08727 | 1.49355 |
y | -7.61631 | 6.72217 | -0.89414 |
z | 6.70918 | -5.82201 | 0.88717 |
μ [Debye] | 4.96611 |
Total Energy | -1319.31879563 | Eh |
CPCM Dielectric | -0.02891816 | Eh |
Nuclear Repulsion | 1728.89588718 | Eh |
Dispersion correction | -0.020387405 | Eh |