Title: | butafenacil_CONF625_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/290961 |
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 | 1.724126 |
F2 | C29 | 1.335039 |
F3 | C29 | 1.327350 |
F4 | C29 | 1.333182 |
O5 | C13 | 1.440264 |
O5 | C25 | 1.326644 |
O6 | C30 | 1.425927 |
O6 | C23 | 1.323442 |
O7 | C16 | 1.210411 |
O8 | C21 | 1.212551 |
O9 | C23 | 1.201071 |
O10 | C25 | 1.202123 |
N11 | C14 | 1.427591 |
N11 | C21 | 1.391110 |
N11 | C16 | 1.383973 |
N12 | C27 | 1.465877 |
N12 | C16 | 1.381936 |
N12 | C15 | 1.372971 |
C13 | C23 | 1.531493 |
C13 | C17 | 1.526043 |
C13 | C18 | 1.519251 |
C14 | C24 | 1.383526 |
C14 | C20 | 1.381117 |
C15 | C29 | 1.515223 |
C15 | C22 | 1.341175 |
C17 | H33 | 1.090597 |
C17 | H34 | 1.090199 |
C17 | H35 | 1.089313 |
C18 | H37 | 1.090278 |
C18 | H38 | 1.088997 |
C18 | H36 | 1.087263 |
C19 | C25 | 1.487039 |
C19 | C26 | 1.393361 |
C19 | C20 | 1.390420 |
C20 | H39 | 1.081201 |
C21 | C22 | 1.441838 |
C22 | H40 | 1.078343 |
C24 | C28 | 1.384939 |
C24 | H41 | 1.081992 |
C26 | C28 | 1.385800 |
C27 | H44 | 1.087778 |
C27 | H43 | 1.083885 |
C27 | H42 | 1.083185 |
C28 | H45 | 1.081136 |
C30 | C31 | 1.490405 |
C30 | H46 | 1.092729 |
C30 | H47 | 1.092103 |
C31 | C32 | 1.325636 |
C31 | H48 | 1.085538 |
C32 | H50 | 1.083255 |
C32 | H49 | 1.081939 |
CPCM Dielectric | -0.04628852Eh |
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 | -2093.81331396 | Eh |
Nuclear Repulsion | 3610.48352759 | Eh |
Electronic Energy | -5704.29684155 | Eh |
One Electron Energy | -10057.60648547 | Eh |
Two Electron Energy | 4353.30964391 | Eh |
Potential Energy | -4180.63658239 | Eh |
Kinetic Energy | 2086.82326843 | Eh |
Virial Ratio | 2.00334961 | |
Dispersion correction | -0.029483684 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 30.15250 | -33.12466 | -2.97216 |
y | 22.56998 | -21.22685 | 1.34312 |
z | 7.19250 | -7.22840 | -0.03590 |
μ [Debye] | 8.29071 |
Total Energy | -2093.81331396 | Eh |
CPCM Dielectric | -0.04628852 | Eh |
Nuclear Repulsion | 3610.48352759 | Eh |
Dispersion correction | -0.029483684 | Eh |