Title: | clothianidin_CONF2_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/316400 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C6H8ClN5O2S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C15 | 1.706181 |
S2 | C11 | 1.728934 |
S2 | C15 | 1.718447 |
O3 | N9 | 1.232215 |
O4 | N9 | 1.221081 |
N5 | C10 | 1.449407 |
N5 | C12 | 1.336783 |
N5 | H18 | 1.008487 |
N6 | C14 | 1.445973 |
N6 | C12 | 1.322744 |
N6 | H20 | 1.008505 |
N7 | C13 | 1.367554 |
N7 | C15 | 1.283739 |
N8 | C12 | 1.348313 |
N8 | N9 | 1.315574 |
C10 | C11 | 1.492682 |
C10 | H17 | 1.088500 |
C10 | H16 | 1.087773 |
C11 | C13 | 1.356724 |
C13 | H19 | 1.080442 |
C14 | H21 | 1.090931 |
C14 | H22 | 1.090286 |
C14 | H23 | 1.084923 |
CPCM Dielectric | -0.05074338Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
S | 2.4900 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1516.05791158 | Eh |
Nuclear Repulsion | 1246.63620156 | Eh |
Electronic Energy | -2762.69411314 | Eh |
One Electron Energy | -4558.95775671 | Eh |
Two Electron Energy | 1796.26364358 | Eh |
Potential Energy | -3028.29917245 | Eh |
Kinetic Energy | 1512.24126087 | Eh |
Virial Ratio | 2.00252384 | |
Dispersion correction | -0.009108902 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -14.03531 | 13.47595 | -0.55936 |
y | -20.02905 | 14.91415 | -5.11490 |
z | -5.32677 | 4.85741 | -0.46935 |
μ [Debye] | 13.13285 |
Total Energy | -1516.05791158 | Eh |
CPCM Dielectric | -0.05074338 | Eh |
Nuclear Repulsion | 1246.63620156 | Eh |
Dispersion correction | -0.009108902 | Eh |