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:

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 1.724474
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

Solvation input

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

Total SCF energy

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

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

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

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2093.8160325 Eh
CPCM Dielectric -0.04800685 Eh
Nuclear Repulsion 3506.19099784 Eh
Dispersion correction -0.026973493 Eh

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