Title: | butafenacil_CONF105_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/291857 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C20H18ClF3N2O6 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C26 | 1.723920 |
F2 | C29 | 1.334017 |
F3 | C29 | 1.326841 |
F4 | C29 | 1.334622 |
O5 | C13 | 1.437368 |
O5 | C25 | 1.323754 |
O6 | C30 | 1.431527 |
O6 | C23 | 1.332354 |
O7 | C16 | 1.202611 |
O8 | C21 | 1.204016 |
O9 | C23 | 1.196361 |
O10 | C25 | 1.199388 |
N11 | C14 | 1.428625 |
N11 | C21 | 1.400490 |
N11 | C16 | 1.386959 |
N12 | C27 | 1.463148 |
N12 | C16 | 1.394838 |
N12 | C15 | 1.373987 |
C13 | C23 | 1.534032 |
C13 | C17 | 1.525840 |
C13 | C18 | 1.519764 |
C14 | C24 | 1.384625 |
C14 | C20 | 1.381039 |
C15 | C29 | 1.514152 |
C15 | C22 | 1.339297 |
C17 | H33 | 1.089946 |
C17 | H35 | 1.089505 |
C17 | H34 | 1.089040 |
C18 | H37 | 1.090066 |
C18 | H38 | 1.088328 |
C18 | H36 | 1.087098 |
C19 | C25 | 1.489334 |
C19 | C26 | 1.387208 |
C19 | C20 | 1.386782 |
C20 | H39 | 1.082565 |
C21 | C22 | 1.448274 |
C22 | H40 | 1.077241 |
C24 | C28 | 1.383272 |
C24 | H41 | 1.081115 |
C26 | C28 | 1.385548 |
C27 | H42 | 1.088098 |
C27 | H43 | 1.084941 |
C27 | H44 | 1.082759 |
C28 | H45 | 1.080572 |
C30 | C31 | 1.493983 |
C30 | H47 | 1.091676 |
C30 | H46 | 1.090073 |
C31 | C32 | 1.326409 |
C31 | H48 | 1.084202 |
C32 | H50 | 1.083936 |
C32 | H49 | 1.081649 |
Value | Units | |
---|---|---|
Total Energy | -2093.78298101 | Eh |
Nuclear Repulsion | 3596.75027245 | Eh |
Electronic Energy | -5690.53325346 | Eh |
One Electron Energy | -10030.24048604 | Eh |
Two Electron Energy | 4339.70723257 | Eh |
Potential Energy | -4180.69868318 | Eh |
Kinetic Energy | 2086.91570217 | Eh |
Virial Ratio | 2.00329064 | |
Dispersion correction | -0.030008453 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 34.75490 | -36.09697 | -1.34207 |
y | 14.36258 | -14.05170 | 0.31087 |
z | 7.45546 | -7.80663 | -0.35117 |
μ [Debye] | 3.61357 |
Total Energy | -2093.78298101 | Eh |
Nuclear Repulsion | 3596.75027245 | Eh |
Dispersion correction | -0.030008453 | Eh |