GENERAL INFO

Title: Flucythrinate_CONF145_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412406
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H23F2NO4
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 C27 1.340717
F2 C27 1.354861
O3 C16 1.418919
O3 C13 1.342779
O4 C13 1.202604
O5 C19 1.373963
O5 C27 1.363556
O6 C28 1.371291
O6 C23 1.367505
N7 C24 1.149998
C8 C10 1.516461
C8 C13 1.508843
C8 H34 1.094177
C8 C9 1.534801
C9 C12 1.523508
C9 C11 1.525195
C9 H35 1.094038
C10 C14 1.390532
C10 C15 1.390335
C11 H37 1.090581
C11 H38 1.090534
C11 H36 1.092293
C12 H39 1.092431
C12 H40 1.090070
C12 H41 1.090586
C14 H42 1.082731
C14 C17 1.383954
C15 C18 1.388341
C15 H43 1.083082
C16 C24 1.463340
C16 H44 1.094963
C16 C20 1.513788
C17 C19 1.387459
C17 H45 1.082361
C18 H46 1.081345
C18 C19 1.388764
C20 C22 1.387046
C20 C21 1.388745
C21 H47 1.083198
C21 C23 1.386147
C22 C25 1.387478
C22 H48 1.082496
C23 C26 1.389913
C25 H49 1.081606
C25 C26 1.385687
C26 H50 1.082288
C27 H51 1.091274
C28 C30 1.387976
C28 C29 1.390094
C29 C31 1.388026
C29 H52 1.082386
C30 H53 1.082629
C30 C32 1.387404
C31 C33 1.388849
C31 H54 1.082124
C32 H55 1.081960
C32 C33 1.388490
C33 H56 1.081731

Solvation input

CPCM Dielectric -0.04309066Eh

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 -1560.10773433 Eh
Nuclear Repulsion 3488.10992878 Eh
Electronic Energy -5048.21766311 Eh
One Electron Energy -9067.27131174 Eh
Two Electron Energy 4019.05364863 Eh
Potential Energy -3113.73199747 Eh
Kinetic Energy 1553.62426314 Eh
Virial Ratio 2.00417313
Dispersion correction -0.036867183 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.50680 -20.68635 -0.17955
y -7.74894 7.67440 -0.07454
z -12.91451 10.86852 -2.04599
μ [Debye] 5.22390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10773433 Eh
Final Single Point Energy -1560.14460151
CPCM Dielectric -0.04309066 Eh
Nuclear Repulsion 3488.10992878 Eh
Dispersion correction -0.036867183 Eh

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