Title: | methiozolin_CONF94_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266188 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C17H17F2NO2S |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
S1 | C12 | 1.728124 |
S1 | C18 | 1.703301 |
F2 | C19 | 1.341896 |
F3 | C20 | 1.342085 |
O4 | C7 | 1.452009 |
O4 | N6 | 1.370340 |
O5 | C14 | 1.413464 |
O5 | C9 | 1.411394 |
N6 | C10 | 1.278066 |
C7 | C8 | 1.526932 |
C7 | C9 | 1.524732 |
C7 | C11 | 1.514143 |
C8 | C10 | 1.494325 |
C8 | H24 | 1.094491 |
C8 | H25 | 1.090345 |
C9 | H27 | 1.096731 |
C9 | H26 | 1.095144 |
C10 | C12 | 1.444094 |
C11 | H28 | 1.090702 |
C11 | H30 | 1.090428 |
C11 | H29 | 1.089846 |
C12 | C13 | 1.376818 |
C13 | C17 | 1.493003 |
C13 | C16 | 1.420549 |
C14 | C15 | 1.505179 |
C14 | H32 | 1.091653 |
C14 | H31 | 1.091562 |
C15 | C20 | 1.388702 |
C15 | C19 | 1.387292 |
C16 | C18 | 1.361743 |
C16 | H33 | 1.081310 |
C17 | H36 | 1.090810 |
C17 | H34 | 1.089601 |
C17 | H35 | 1.088993 |
C18 | H37 | 1.079516 |
C19 | C21 | 1.380846 |
C20 | C22 | 1.378732 |
C21 | C23 | 1.386370 |
C21 | H38 | 1.081586 |
C22 | C23 | 1.386430 |
C22 | H39 | 1.081416 |
C23 | H40 | 1.081122 |
CPCM Dielectric | -0.03638512Eh |
Parameters: |
|
Epsilon | 78.3550 |
Refrac | 1.3328 |
Epsilon function type | CPCM |
Radii (Å): |
|
S | 2.4900 |
F | 1.7300 |
O | 1.5200 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -1461.18202870 | Eh |
Nuclear Repulsion | 2274.83124075 | Eh |
Electronic Energy | -3736.01326945 | Eh |
One Electron Energy | -6528.41061471 | Eh |
Two Electron Energy | 2792.39734526 | Eh |
Potential Energy | -2917.34000645 | Eh |
Kinetic Energy | 1456.15797775 | Eh |
Virial Ratio | 2.00345021 | |
Dispersion correction | -0.026322041 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 2.34818 | -2.19634 | 0.15183 |
y | 8.29267 | -8.79690 | -0.50423 |
z | 3.46361 | -6.15566 | -2.69206 |
μ [Debye] | 6.97234 |
Total Energy | -1461.1820287 | Eh |
CPCM Dielectric | -0.03638512 | Eh |
Nuclear Repulsion | 2274.83124075 | Eh |
Dispersion correction | -0.026322041 | Eh |