GENERAL INFO

Title: Pyflubumide_CONF673_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347265
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 1.331532
F2 C21 1.333655
F3 C21 1.329495
F4 C22 1.335354
F5 C22 1.333600
F6 C22 1.330472
O7 C30 1.423762
O7 C13 1.387493
O8 C26 1.204818
O9 C28 1.212441
N10 C19 1.415612
N10 C26 1.416591
N10 C28 1.408545
N11 C37 1.443112
N11 N12 1.339851
N11 C31 1.338486
N12 C32 1.312959
C13 C14 1.538198
C13 C22 1.571194
C13 C21 1.552583
C14 C15 1.408225
C14 C20 1.400534
C15 C16 1.516615
C15 C18 1.396643
C16 H39 1.083782
C16 H38 1.095159
C16 C17 1.539042
C17 C25 1.523551
C17 H40 1.094206
C17 C24 1.523973
C18 H41 1.083512
C18 C19 1.382624
C19 C23 1.386684
C20 H42 1.078997
C20 C23 1.378630
C23 H43 1.081709
C24 H44 1.092812
C24 H45 1.091468
C24 H46 1.091894
C25 H47 1.091574
C25 H49 1.091513
C25 H48 1.091431
C26 C27 1.513711
C27 H50 1.089405
C27 C33 1.521320
C27 C34 1.533140
C28 C29 1.457073
C29 C31 1.390486
C29 C32 1.417538
C30 H52 1.091170
C30 H53 1.087922
C30 H51 1.091821
C31 C35 1.483249
C32 C36 1.487403
C33 H54 1.090354
C33 H55 1.090236
C33 H56 1.091089
C34 H57 1.091123
C34 H59 1.090642
C34 H58 1.090325
C35 H61 1.091775
C35 H62 1.091407
C35 H60 1.086706
C36 H65 1.090261
C36 H64 1.090358
C36 H63 1.089007
C37 H68 1.085696
C37 H67 1.089720
C37 H66 1.088977

Solvation input

CPCM Dielectric -0.04545562Eh

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 -1960.60546567 Eh
Nuclear Repulsion 4765.19125130 Eh
Electronic Energy -6725.79671697 Eh
One Electron Energy -12173.87687843 Eh
Two Electron Energy 5448.08016146 Eh
Potential Energy -3913.37726921 Eh
Kinetic Energy 1952.77180355 Eh
Virial Ratio 2.00401156
Dispersion correction -0.046870563 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 43.39501 -45.66538 -2.27037
y -2.67589 4.21816 1.54227
z 37.26742 -35.75490 1.51252
μ [Debye] 7.96556

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60546567 Eh
Final Single Point Energy -1960.65233623
CPCM Dielectric -0.04545562 Eh
Nuclear Repulsion 4765.1912513 Eh
Dispersion correction -0.046870563 Eh

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