GENERAL INFO

Title: Flucythrinate_CONF324_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412385
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 1.355355
F2 C27 1.342520
O3 C13 1.345001
O3 C16 1.429042
O4 C13 1.202280
O5 C27 1.361320
O5 C19 1.375008
O6 C28 1.373099
O6 C23 1.362785
N7 C24 1.149942
C8 C13 1.511008
C8 C9 1.532363
C8 H34 1.094452
C8 C10 1.518962
C9 C12 1.523952
C9 C11 1.525359
C9 H35 1.093912
C10 C14 1.393924
C10 C15 1.388305
C11 H38 1.090455
C11 H36 1.090694
C11 H37 1.092439
C12 H41 1.090102
C12 H40 1.092554
C12 H39 1.090713
C14 H42 1.082883
C14 C17 1.383517
C15 H43 1.082701
C15 C18 1.388683
C16 C20 1.508780
C16 H44 1.093773
C16 C24 1.461435
C17 C19 1.388190
C17 H45 1.082369
C18 H46 1.081761
C18 C19 1.386250
C20 C22 1.388996
C20 C21 1.389094
C21 C23 1.387865
C21 H47 1.083479
C22 H48 1.082529
C22 C25 1.386517
C23 C26 1.389918
C25 H49 1.081559
C25 C26 1.386271
C26 H50 1.082272
C27 H51 1.091183
C28 C30 1.389193
C28 C29 1.386440
C29 H52 1.082401
C29 C31 1.387637
C30 H53 1.082662
C30 C32 1.387462
C31 H54 1.081988
C31 C33 1.387843
C32 H55 1.082023
C32 C33 1.388740
C33 H56 1.081705

Solvation input

CPCM Dielectric -0.04264012Eh

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 -1560.10522776 Eh
Nuclear Repulsion 3485.04723986 Eh
Electronic Energy -5045.15246762 Eh
One Electron Energy -9060.74484428 Eh
Two Electron Energy 4015.59237666 Eh
Potential Energy -3113.72871685 Eh
Kinetic Energy 1553.62348909 Eh
Virial Ratio 2.00417201
Dispersion correction -0.037168096 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.98793 -19.89135 -0.90342
y -11.57629 11.21494 -0.36135
z -9.64434 9.95105 0.30671
μ [Debye] 2.59315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10522776 Eh
Final Single Point Energy -1560.14239586
CPCM Dielectric -0.04264012 Eh
Nuclear Repulsion 3485.04723986 Eh
Dispersion correction -0.037168096 Eh

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