Title: | pyrithiobac_Na_CONF3_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/246944 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C13H11ClN2O4S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C12 | 1.729075 |
S2 | C9 | 1.770111 |
S2 | C15 | 1.765767 |
O3 | C20 | 1.425778 |
O3 | C16 | 1.324469 |
O4 | C21 | 1.425447 |
O4 | C17 | 1.324071 |
O5 | C19 | 1.319001 |
O5 | H32 | 0.972091 |
O6 | C19 | 1.203526 |
N7 | C16 | 1.329059 |
N7 | C15 | 1.312825 |
N8 | C17 | 1.327552 |
N8 | C15 | 1.319542 |
C9 | C10 | 1.391447 |
C9 | C11 | 1.387275 |
C10 | C19 | 1.496057 |
C10 | C12 | 1.387611 |
C11 | C13 | 1.385779 |
C11 | H22 | 1.081384 |
C12 | C14 | 1.384840 |
C13 | C14 | 1.386180 |
C13 | H23 | 1.081196 |
C14 | H24 | 1.081216 |
C16 | C18 | 1.386280 |
C17 | C18 | 1.388519 |
C18 | H25 | 1.080402 |
C20 | H26 | 1.089869 |
C20 | H27 | 1.089683 |
C20 | H28 | 1.086623 |
C21 | H31 | 1.089785 |
C21 | H30 | 1.089546 |
C21 | H29 | 1.086580 |
CPCM Dielectric | -0.03542814Eh |
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 | -1770.93566118 | Eh |
Nuclear Repulsion | 1971.29804026 | Eh |
Electronic Energy | -3742.23370143 | Eh |
One Electron Energy | -6351.22735572 | Eh |
Two Electron Energy | 2608.99365429 | Eh |
Potential Energy | -3536.91480455 | Eh |
Kinetic Energy | 1765.97914337 | Eh |
Virial Ratio | 2.00280667 | |
Dispersion correction | -0.015885195 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 16.72096 | -15.23441 | 1.48655 |
y | 2.62356 | -3.76454 | -1.14098 |
z | 9.31967 | -8.80597 | 0.51369 |
μ [Debye] | 4.93890 |
Total Energy | -1770.93566118 | Eh |
CPCM Dielectric | -0.03542814 | Eh |
Nuclear Repulsion | 1971.29804026 | Eh |
Dispersion correction | -0.015885195 | Eh |