Title: | methiozolin_CONF179_water |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/266300 |
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 | 1.729546 |
S1 | C18 | 1.704816 |
F2 | C19 | 1.340716 |
F3 | C20 | 1.340216 |
O4 | C7 | 1.453603 |
O4 | N6 | 1.364950 |
O5 | C14 | 1.410624 |
O5 | C9 | 1.408561 |
N6 | C10 | 1.278088 |
C7 | C8 | 1.532220 |
C7 | C9 | 1.517034 |
C7 | C11 | 1.516127 |
C8 | C10 | 1.495209 |
C8 | H24 | 1.093012 |
C8 | H25 | 1.092252 |
C9 | H27 | 1.098519 |
C9 | H26 | 1.097588 |
C10 | C12 | 1.444641 |
C11 | H28 | 1.090863 |
C11 | H29 | 1.090302 |
C11 | H30 | 1.090225 |
C12 | C13 | 1.377820 |
C13 | C17 | 1.492806 |
C13 | C16 | 1.420294 |
C14 | C15 | 1.506047 |
C14 | H31 | 1.093973 |
C14 | H32 | 1.090087 |
C15 | C20 | 1.388902 |
C15 | C19 | 1.387632 |
C16 | C18 | 1.361361 |
C16 | H33 | 1.081293 |
C17 | H36 | 1.090495 |
C17 | H34 | 1.090243 |
C17 | H35 | 1.088872 |
C18 | H37 | 1.079523 |
C19 | C21 | 1.381504 |
C20 | C22 | 1.379280 |
C21 | C23 | 1.385763 |
C21 | H38 | 1.081525 |
C22 | C23 | 1.387590 |
C22 | H39 | 1.081650 |
C23 | H40 | 1.081247 |
CPCM Dielectric | -0.03301258Eh |
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 | -1461.18622412 | Eh |
Nuclear Repulsion | 2067.89659644 | Eh |
Electronic Energy | -3529.08282057 | Eh |
One Electron Energy | -6114.62038173 | Eh |
Two Electron Energy | 2585.53756117 | Eh |
Potential Energy | -2917.33283458 | Eh |
Kinetic Energy | 1456.14661046 | Eh |
Virial Ratio | 2.00346092 | |
Dispersion correction | -0.018795650 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 5.81300 | -6.59913 | -0.78613 |
y | 11.01989 | -10.90723 | 0.11267 |
z | 5.32138 | -7.53895 | -2.21757 |
μ [Debye] | 5.98718 |
Total Energy | -1461.18622412 | Eh |
CPCM Dielectric | -0.03301258 | Eh |
Nuclear Repulsion | 2067.89659644 | Eh |
Dispersion correction | -0.018795650 | Eh |