GENERAL INFO

Title: Pyflubumide_CONF259_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347293
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
F1 C21 1.336254
F2 C21 1.330023
F3 C21 1.333202
F4 C22 1.331399
F5 C22 1.328760
F6 C22 1.332712
O7 C13 1.387264
O7 C30 1.423948
O8 C26 1.206998
O9 C28 1.210284
N10 C28 1.417127
N10 C26 1.407508
N10 C19 1.413131
N11 N12 1.340394
N11 C31 1.337986
N11 C37 1.442659
N12 C32 1.312683
C13 C14 1.538317
C13 C21 1.571590
C13 C22 1.551910
C14 C15 1.408506
C14 C20 1.399683
C15 C16 1.516923
C15 C18 1.397479
C16 H39 1.095028
C16 H38 1.084445
C16 C17 1.539684
C17 H40 1.094382
C17 C24 1.524356
C17 C25 1.523781
C18 C19 1.382281
C18 H41 1.082628
C19 C23 1.387445
C20 C23 1.377432
C20 H42 1.078609
C23 H43 1.082527
C24 H44 1.091103
C24 H46 1.091785
C24 H45 1.091187
C25 H47 1.091600
C25 H48 1.091875
C25 H49 1.092711
C26 C27 1.513795
C27 H50 1.089539
C27 C33 1.533029
C27 C34 1.522343
C28 C29 1.453923
C29 C32 1.417209
C29 C31 1.390761
C30 H53 1.090717
C30 H52 1.087884
C30 H51 1.091694
C31 C35 1.483237
C32 C36 1.486960
C33 H55 1.091019
C33 H56 1.090681
C33 H54 1.090375
C34 H59 1.090317
C34 H58 1.091048
C34 H57 1.090395
C35 H60 1.091544
C35 H62 1.091094
C35 H61 1.086869
C36 H63 1.091409
C36 H65 1.089137
C36 H64 1.090192
C37 H67 1.085597
C37 H68 1.089954
C37 H66 1.088853

Solvation input

CPCM Dielectric -0.04254924Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1960.60622871 Eh
Nuclear Repulsion 4790.20557431 Eh
Electronic Energy -6750.81180302 Eh
One Electron Energy -12224.45027567 Eh
Two Electron Energy 5473.63847265 Eh
Potential Energy -3913.39320241 Eh
Kinetic Energy 1952.78697370 Eh
Virial Ratio 2.00400415
Dispersion correction -0.048021014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 47.69702 -49.76925 -2.07223
y 18.29274 -18.49453 -0.20179
z 18.28518 -18.39892 -0.11374
μ [Debye] 5.29999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60622871 Eh
Final Single Point Energy -1960.65424972
CPCM Dielectric -0.04254924 Eh
Nuclear Repulsion 4790.20557431 Eh
Dispersion correction -0.048021014 Eh

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