Title: | thiacloprid_CONF1_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/316336 |
Program: | Orca 5.0.3 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C10H9ClN4S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C15 | 1.735301 |
S2 | C9 | 1.820005 |
S2 | C10 | 1.752310 |
N3 | C8 | 1.454677 |
N3 | C7 | 1.453685 |
N3 | C10 | 1.331080 |
N4 | C16 | 1.308334 |
N4 | C10 | 1.298361 |
N5 | C13 | 1.328986 |
N5 | C15 | 1.309004 |
N6 | C16 | 1.160354 |
C7 | C9 | 1.517426 |
C7 | H18 | 1.093731 |
C7 | H17 | 1.089308 |
C8 | C11 | 1.504067 |
C8 | H19 | 1.090365 |
C8 | H20 | 1.088689 |
C9 | H22 | 1.088834 |
C9 | H21 | 1.087242 |
C11 | C12 | 1.393124 |
C11 | C13 | 1.386910 |
C12 | C14 | 1.381987 |
C12 | H23 | 1.082437 |
C13 | H24 | 1.085066 |
C14 | C15 | 1.387067 |
C14 | H25 | 1.080722 |
CPCM Dielectric | -0.03736910Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
S | 2.4900 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1463.95840981 | Eh |
Nuclear Repulsion | 1237.35636435 | Eh |
Electronic Energy | -2701.31477416 | Eh |
One Electron Energy | -4462.69320940 | Eh |
Two Electron Energy | 1761.37843524 | Eh |
Potential Energy | -2924.00988748 | Eh |
Kinetic Energy | 1460.05147767 | Eh |
Virial Ratio | 2.00267589 | |
Dispersion correction | -0.011522522 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -10.45955 | 10.83802 | 0.37846 |
y | 9.98899 | -6.14780 | 3.84119 |
z | -5.32313 | 4.40567 | -0.91746 |
μ [Debye] | 10.08414 |
Total Energy | -1463.95840981 | Eh |
CPCM Dielectric | -0.0373691 | Eh |
Nuclear Repulsion | 1237.35636435 | Eh |
Dispersion correction | -0.011522522 | Eh |