GENERAL INFO

Title: Pyflubumide_CONF325_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347284
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 1.335939
F2 C21 1.330181
F3 C21 1.333276
F4 C22 1.330372
F5 C22 1.333391
F6 C22 1.331613
O7 C30 1.423622
O7 C13 1.388597
O8 C26 1.210614
O9 C28 1.211186
N10 C28 1.422592
N10 C19 1.421252
N10 C26 1.394969
N11 C31 1.336251
N11 N12 1.341898
N11 C37 1.444063
N12 C32 1.310481
C13 C14 1.538520
C13 C21 1.572341
C13 C22 1.553857
C14 C20 1.399428
C14 C15 1.410849
C15 C18 1.396223
C15 C16 1.517898
C16 H39 1.095686
C16 H38 1.083495
C16 C17 1.537240
C17 H40 1.094025
C17 C24 1.523327
C17 C25 1.524813
C18 H41 1.082204
C18 C19 1.382277
C19 C23 1.384716
C20 H42 1.078471
C20 C23 1.379389
C23 H43 1.081768
C24 H46 1.091687
C24 H45 1.091222
C24 H44 1.091569
C25 H48 1.092781
C25 H47 1.091790
C25 H49 1.091437
C26 C27 1.515212
C27 H50 1.089404
C27 C33 1.519546
C27 C34 1.533990
C28 C29 1.447870
C29 C31 1.396636
C29 C32 1.419962
C30 H51 1.091029
C30 H52 1.091940
C30 H53 1.088060
C31 C35 1.485535
C32 C36 1.485762
C33 H56 1.089159
C33 H55 1.090400
C33 H54 1.089731
C34 H58 1.090691
C34 H59 1.090160
C34 H57 1.090932
C35 H60 1.090332
C35 H61 1.086355
C35 H62 1.091962
C36 H65 1.089000
C36 H63 1.090472
C36 H64 1.090593
C37 H67 1.089722
C37 H68 1.085497
C37 H66 1.088129

Solvation input

CPCM Dielectric -0.04023419Eh

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 -1960.60869253 Eh
Nuclear Repulsion 4639.55458231 Eh
Electronic Energy -6600.16327484 Eh
One Electron Energy -11924.67680745 Eh
Two Electron Energy 5324.51353261 Eh
Potential Energy -3913.36741488 Eh
Kinetic Energy 1952.75872235 Eh
Virial Ratio 2.00401994
Dispersion correction -0.044267553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 68.88525 -66.63309 2.25216
y 36.83251 -35.05428 1.77823
z -4.57494 4.22071 -0.35423
μ [Debye] 7.34917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60869253 Eh
Final Single Point Energy -1960.65296008
CPCM Dielectric -0.04023419 Eh
Nuclear Repulsion 4639.55458231 Eh
Dispersion correction -0.044267553 Eh

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