Title: | butafenacil_CONF618_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/290968 |
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 | 1.724474 |
F2 | C29 | 1.327342 |
F3 | C29 | 1.334578 |
F4 | C29 | 1.333506 |
O5 | C13 | 1.440247 |
O5 | C25 | 1.323801 |
O6 | C30 | 1.438080 |
O6 | C23 | 1.320839 |
O7 | C16 | 1.209548 |
O8 | C21 | 1.212776 |
O9 | C23 | 1.202474 |
O10 | C25 | 1.203027 |
N11 | C14 | 1.428277 |
N11 | C21 | 1.390124 |
N11 | C16 | 1.382752 |
N12 | C27 | 1.466156 |
N12 | C16 | 1.381958 |
N12 | C15 | 1.372375 |
C13 | C23 | 1.529825 |
C13 | C18 | 1.525181 |
C13 | C17 | 1.518690 |
C14 | C24 | 1.384018 |
C14 | C20 | 1.381004 |
C15 | C29 | 1.515593 |
C15 | C22 | 1.341534 |
C17 | H34 | 1.090264 |
C17 | H33 | 1.088932 |
C17 | H35 | 1.088207 |
C18 | H38 | 1.090415 |
C18 | H37 | 1.090015 |
C18 | H36 | 1.089713 |
C19 | C25 | 1.487313 |
C19 | C26 | 1.394904 |
C19 | C20 | 1.392908 |
C20 | H39 | 1.081957 |
C21 | C22 | 1.442332 |
C22 | H40 | 1.078378 |
C24 | C28 | 1.383015 |
C24 | H41 | 1.082145 |
C26 | C28 | 1.386281 |
C27 | H44 | 1.088390 |
C27 | H43 | 1.083711 |
C27 | H42 | 1.082645 |
C28 | H45 | 1.081099 |
C30 | C31 | 1.491832 |
C30 | H47 | 1.091683 |
C30 | H46 | 1.090398 |
C31 | C32 | 1.325769 |
C31 | H48 | 1.085969 |
C32 | H50 | 1.083986 |
C32 | H49 | 1.082524 |
CPCM Dielectric | -0.04800685Eh |
Parameters: |
|
Epsilon | 9.8629 |
Refrac | 1.4295 |
Epsilon function type | CPCM |
Radii (Å): |
|
Cl | 2.3800 |
F | 1.7300 |
O | 1.6280 |
N | 1.8900 |
C | 1.8500 |
H | 1.2000 |
Value | Units | |
---|---|---|
Total Energy | -2093.81603250 | Eh |
Nuclear Repulsion | 3506.19099784 | Eh |
Electronic Energy | -5600.00703034 | Eh |
One Electron Energy | -9849.67212608 | Eh |
Two Electron Energy | 4249.66509574 | Eh |
Potential Energy | -4180.63972800 | Eh |
Kinetic Energy | 2086.82369550 | Eh |
Virial Ratio | 2.00335071 | |
Dispersion correction | -0.026973493 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 36.16762 | -39.66101 | -3.49339 |
y | 18.01172 | -17.86466 | 0.14706 |
z | 11.73604 | -10.34654 | 1.38950 |
μ [Debye] | 9.56341 |
Total Energy | -2093.8160325 | Eh |
CPCM Dielectric | -0.04800685 | Eh |
Nuclear Repulsion | 3506.19099784 | Eh |
Dispersion correction | -0.026973493 | Eh |