GENERAL INFO

Title: Pyflubumide_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347264
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 1.336411
F2 C21 1.329755
F3 C21 1.333894
F4 C22 1.334000
F5 C22 1.332082
F6 C22 1.329265
O7 C30 1.423563
O7 C13 1.386790
O8 C26 1.208513
O9 C28 1.212254
N10 C19 1.426492
N10 C26 1.406910
N10 C28 1.406379
N11 N12 1.339288
N11 C37 1.442506
N11 C31 1.338814
N12 C32 1.313523
C13 C14 1.539546
C13 C21 1.569543
C13 C22 1.554390
C14 C20 1.400170
C14 C15 1.411495
C15 C18 1.396485
C15 C16 1.518886
C16 H38 1.095057
C16 H39 1.083834
C16 C17 1.538372
C17 C25 1.522489
C17 C24 1.524822
C17 H40 1.093992
C18 H41 1.082119
C18 C19 1.380145
C19 C23 1.382597
C20 C23 1.378587
C20 H42 1.077644
C23 H43 1.081568
C24 H44 1.091892
C24 H45 1.092879
C24 H46 1.091556
C25 H47 1.091640
C25 H49 1.091640
C25 H48 1.091423
C26 C27 1.516781
C27 C34 1.522687
C27 H50 1.089424
C27 C33 1.532043
C28 C29 1.458750
C29 C32 1.415747
C29 C31 1.388664
C30 H51 1.090484
C30 H52 1.091571
C30 H53 1.087666
C31 C35 1.482755
C32 C36 1.487088
C33 H56 1.091632
C33 H55 1.090213
C33 H54 1.090336
C34 H57 1.089980
C34 H58 1.090476
C34 H59 1.090603
C35 H60 1.091900
C35 H61 1.091252
C35 H62 1.086529
C36 H64 1.090173
C36 H63 1.091290
C36 H65 1.088916
C37 H68 1.085661
C37 H66 1.089791
C37 H67 1.089005

Solvation input

CPCM Dielectric -0.03804531Eh

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 -1960.60774509 Eh
Nuclear Repulsion 4778.94848941 Eh
Electronic Energy -6739.55623450 Eh
One Electron Energy -12202.86466223 Eh
Two Electron Energy 5463.30842773 Eh
Potential Energy -3913.39617915 Eh
Kinetic Energy 1952.78843406 Eh
Virial Ratio 2.00400418
Dispersion correction -0.046023797 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.41959 -54.30305 0.11654
y 7.39902 -7.63177 -0.23275
z 25.29599 -26.54883 -1.25284
μ [Debye] 3.25248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60774509 Eh
Final Single Point Energy -1960.65376889
CPCM Dielectric -0.03804531 Eh
Nuclear Repulsion 4778.94848941 Eh
Dispersion correction -0.046023797 Eh

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