GENERAL INFO

Title: Pyflubumide_CONF324_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347285
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 1.336330
F2 C21 1.330743
F3 C21 1.333418
F4 C22 1.328709
F5 C22 1.334381
F6 C22 1.330354
O7 C30 1.423347
O7 C13 1.386168
O8 C26 1.210827
O9 C28 1.211387
N10 C28 1.423161
N10 C19 1.420891
N10 C26 1.394357
N11 C31 1.335366
N11 N12 1.342960
N11 C37 1.444590
N12 C32 1.310547
C13 C14 1.539036
C13 C21 1.572508
C13 C22 1.554145
C14 C20 1.398843
C14 C15 1.410838
C15 C18 1.396462
C15 C16 1.518829
C16 H39 1.095562
C16 H38 1.083723
C16 C17 1.536655
C17 H40 1.093997
C17 C24 1.523576
C17 C25 1.524827
C18 H41 1.082092
C18 C19 1.382838
C19 C23 1.384572
C20 H42 1.078525
C20 C23 1.379576
C23 H43 1.081343
C24 H46 1.091864
C24 H45 1.091258
C24 H44 1.091574
C25 H48 1.092814
C25 H47 1.091975
C25 H49 1.091578
C26 C27 1.516316
C27 H50 1.089924
C27 C33 1.519864
C27 C34 1.534633
C28 C29 1.446555
C29 C31 1.397391
C29 C32 1.419842
C30 H53 1.091112
C30 H51 1.091861
C30 H52 1.087930
C31 C35 1.485850
C32 C36 1.485791
C33 H56 1.090210
C33 H55 1.090985
C33 H54 1.090513
C34 H58 1.090843
C34 H59 1.090510
C34 H57 1.091136
C35 H60 1.090333
C35 H61 1.086328
C35 H62 1.092135
C36 H65 1.088958
C36 H63 1.090404
C36 H64 1.090589
C37 H67 1.089751
C37 H68 1.085482
C37 H66 1.088284

Solvation input

CPCM Dielectric -0.04008722Eh

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 -1960.60852543 Eh
Nuclear Repulsion 4641.60957957 Eh
Electronic Energy -6602.21810500 Eh
One Electron Energy -11928.76588126 Eh
Two Electron Energy 5326.54777627 Eh
Potential Energy -3913.36042992 Eh
Kinetic Energy 1952.75190449 Eh
Virial Ratio 2.00402336
Dispersion correction -0.044276668 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 68.81048 -66.60448 2.20601
y 36.73221 -34.92992 1.80229
z -3.69960 3.35900 -0.34060
μ [Debye] 7.29222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.60852543 Eh
Final Single Point Energy -1960.6528021
CPCM Dielectric -0.04008722 Eh
Nuclear Repulsion 4641.60957957 Eh
Dispersion correction -0.044276668 Eh

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