GENERAL INFO

Title: Pyflubumide_CONF419_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347280
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 1.335847
F2 C21 1.330441
F3 C21 1.333963
F4 C22 1.333850
F5 C22 1.331320
F6 C22 1.329135
O7 C30 1.423295
O7 C13 1.387533
O8 C26 1.210712
O9 C28 1.211482
N10 C19 1.421082
N10 C28 1.416223
N10 C26 1.397196
N11 N12 1.341237
N11 C31 1.336932
N11 C37 1.443789
N12 C32 1.311145
C13 C14 1.540806
C13 C22 1.554826
C13 C21 1.568903
C14 C20 1.398826
C14 C15 1.413005
C15 C18 1.395663
C15 C16 1.517175
C16 H38 1.094780
C16 H39 1.083582
C16 C17 1.538542
C17 H40 1.094361
C17 C25 1.523241
C17 C24 1.524704
C18 H41 1.081735
C18 C19 1.380705
C19 C23 1.383793
C20 H42 1.077666
C20 C23 1.379622
C23 H43 1.082471
C24 H46 1.091476
C24 H45 1.093171
C24 H44 1.091931
C25 H48 1.090972
C25 H47 1.091715
C25 H49 1.091790
C26 C27 1.515724
C27 C34 1.533883
C27 H50 1.089249
C27 C33 1.520716
C28 C29 1.449633
C29 C32 1.418569
C29 C31 1.395518
C30 H53 1.087953
C30 H51 1.090707
C30 H52 1.091849
C31 C35 1.485864
C32 C36 1.486100
C33 H56 1.090246
C33 H54 1.090446
C33 H55 1.091038
C34 H57 1.090390
C34 H59 1.091531
C34 H58 1.090666
C35 H60 1.091719
C35 H62 1.086393
C35 H61 1.090600
C36 H63 1.089894
C36 H64 1.088519
C36 H65 1.090040
C37 H66 1.089797
C37 H67 1.085564
C37 H68 1.088330

Solvation input

CPCM Dielectric -0.04054664Eh

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 -1960.60796820 Eh
Nuclear Repulsion 4624.32441298 Eh
Electronic Energy -6584.93238118 Eh
One Electron Energy -11894.34488122 Eh
Two Electron Energy 5309.41250003 Eh
Potential Energy -3913.38208331 Eh
Kinetic Energy 1952.77411510 Eh
Virial Ratio 2.00401165
Dispersion correction -0.044934929 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 73.78246 -71.28862 2.49384
y -19.40245 17.21492 -2.18752
z 29.80943 -29.88581 -0.07637
μ [Debye] 8.43415

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.6079682 Eh
Final Single Point Energy -1960.65290313
CPCM Dielectric -0.04054664 Eh
Nuclear Repulsion 4624.32441298 Eh
Dispersion correction -0.044934929 Eh

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