GENERAL INFO

Title: Pyflubumide_CONF188_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347233
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 1.329753
F2 C21 1.331482
F3 C21 1.333793
F4 C22 1.332450
F5 C22 1.330058
F6 C22 1.336088
O7 C13 1.389249
O7 C30 1.425915
O8 C26 1.213566
O9 C28 1.216374
N10 C28 1.409504
N10 C19 1.426774
N10 C26 1.393371
N11 N12 1.342531
N11 C31 1.334402
N11 C37 1.445180
N12 C32 1.313078
C13 C14 1.538672
C13 C21 1.551716
C13 C22 1.571472
C14 C15 1.410882
C14 C20 1.399820
C15 C18 1.397191
C15 C16 1.517633
C16 H38 1.095203
C16 H39 1.084317
C16 C17 1.535638
C17 H40 1.093755
C17 C25 1.522766
C17 C24 1.524767
C18 H41 1.081830
C18 C19 1.378834
C19 C23 1.381965
C20 C23 1.378624
C20 H42 1.078005
C23 H43 1.082167
C24 H44 1.091128
C24 H46 1.092444
C24 H45 1.091613
C25 H48 1.091166
C25 H47 1.092107
C25 H49 1.091251
C26 C27 1.513030
C27 C34 1.519795
C27 C33 1.534354
C27 H50 1.088357
C28 C29 1.448597
C29 C32 1.419956
C29 C31 1.393127
C30 H51 1.091301
C30 H52 1.090418
C30 H53 1.087414
C31 C35 1.482450
C32 C36 1.488146
C33 H56 1.090303
C33 H55 1.089917
C33 H54 1.091093
C34 H58 1.089974
C34 H59 1.090747
C34 H57 1.089887
C35 H62 1.089182
C35 H61 1.086972
C35 H60 1.091400
C36 H65 1.088843
C36 H63 1.089408
C36 H64 1.091734
C37 H68 1.087752
C37 H67 1.088966
C37 H66 1.085075

Solvation input

CPCM Dielectric -0.05034132Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1960.59711252 Eh
Nuclear Repulsion 4622.77659378 Eh
Electronic Energy -6583.37370630 Eh
One Electron Energy -11892.12937639 Eh
Two Electron Energy 5308.75567009 Eh
Potential Energy -3913.38927249 Eh
Kinetic Energy 1952.79215996 Eh
Virial Ratio 2.00399682
Dispersion correction -0.043853126 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 71.66921 -68.33426 3.33495
y 35.90890 -33.82768 2.08122
z 3.49651 -5.63885 -2.14235
μ [Debye] 11.37948

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59711252 Eh
Final Single Point Energy -1960.64096565
CPCM Dielectric -0.05034132 Eh
Nuclear Repulsion 4622.77659378 Eh
Dispersion correction -0.043853126 Eh

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