GENERAL INFO

Title: Pyflubumide_CONF67_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347266
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 1.331762
F2 C21 1.331112
F3 C21 1.335618
F4 C22 1.331170
F5 C22 1.332644
F6 C22 1.335997
O7 C13 1.387743
O7 C30 1.425160
O8 C26 1.207917
O9 C28 1.212958
N10 C28 1.408411
N10 C26 1.408743
N10 C19 1.424833
N11 N12 1.339999
N11 C31 1.338317
N11 C37 1.442458
N12 C32 1.313505
C13 C14 1.539007
C13 C22 1.564705
C13 C21 1.554934
C14 C15 1.406590
C14 C20 1.400014
C15 C16 1.514328
C15 C18 1.397553
C16 H38 1.083017
C16 C17 1.539592
C16 H39 1.094456
C17 H40 1.095774
C17 C25 1.523727
C17 C24 1.523132
C18 C19 1.379821
C18 H41 1.083890
C19 C23 1.385758
C20 C23 1.378349
C20 H42 1.078229
C23 H43 1.081534
C24 H44 1.091504
C24 H45 1.091395
C24 H46 1.091386
C25 H49 1.092009
C25 H47 1.092952
C25 H48 1.091669
C26 C27 1.517392
C27 C34 1.522468
C27 C33 1.531947
C27 H50 1.089425
C28 C29 1.456913
C29 C32 1.416521
C29 C31 1.390260
C30 H52 1.091197
C30 H51 1.088062
C30 H53 1.088735
C31 C35 1.482943
C32 C36 1.487258
C33 H54 1.089946
C33 H56 1.090211
C33 H55 1.091657
C34 H59 1.089873
C34 H57 1.090396
C34 H58 1.090787
C35 H60 1.091363
C35 H62 1.091592
C35 H61 1.086410
C36 H64 1.090395
C36 H63 1.089038
C36 H65 1.090734
C37 H67 1.085736
C37 H68 1.090090
C37 H66 1.088665

Solvation input

CPCM Dielectric -0.03693410Eh

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 -1960.60516119 Eh
Nuclear Repulsion 4793.62960863 Eh
Electronic Energy -6754.23476981 Eh
One Electron Energy -12232.64598817 Eh
Two Electron Energy 5478.41121836 Eh
Potential Energy -3913.37749824 Eh
Kinetic Energy 1952.77233706 Eh
Virial Ratio 2.00401113
Dispersion correction -0.048766595 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 55.03444 -55.54549 -0.51105
y 28.54950 -26.98805 1.56145
z 7.56876 -9.26367 -1.69492
μ [Debye] 5.99995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60516119 Eh
Final Single Point Energy -1960.65392778
CPCM Dielectric -0.0369341 Eh
Nuclear Repulsion 4793.62960863 Eh
Dispersion correction -0.048766595 Eh

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