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:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Multiplicity 1
Charge 0

Bond distances

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

Solvation input

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

Total SCF energy

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

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

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

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2093.81331396 Eh
CPCM Dielectric -0.04628852 Eh
Nuclear Repulsion 3610.48352759 Eh
Dispersion correction -0.029483684 Eh

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