GENERAL INFO

Title: Flucythrinate_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460023
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.356744
F2 C27 1.341620
O3 C16 1.420517
O3 C13 1.343177
O4 C13 1.203113
O5 C19 1.372877
O5 C27 1.360708
O6 C23 1.364212
O6 C28 1.372420
N7 C24 1.149768
C8 C10 1.516793
C8 H34 1.093953
C8 C9 1.535658
C8 C13 1.508038
C9 C11 1.524937
C9 H35 1.094344
C9 C12 1.523843
C10 C14 1.393973
C10 C15 1.387001
C11 H38 1.091108
C11 H36 1.090760
C11 H37 1.092508
C12 H40 1.090298
C12 H39 1.092726
C12 H41 1.090611
C14 C17 1.382185
C14 H42 1.082694
C15 C18 1.390214
C15 H43 1.082925
C16 C20 1.512447
C16 C24 1.462826
C16 H44 1.094663
C17 C19 1.389238
C17 H45 1.082526
C18 H46 1.081555
C18 C19 1.386842
C20 C21 1.387676
C20 C22 1.387015
C21 H47 1.083309
C21 C23 1.387115
C22 C25 1.387303
C22 H48 1.082468
C23 C26 1.390516
C25 H49 1.081769
C25 C26 1.386897
C26 H50 1.081931
C27 H51 1.091864
C28 C30 1.387446
C28 C29 1.389173
C29 C31 1.387511
C29 H52 1.082678
C30 H53 1.082901
C30 C32 1.387999
C31 C33 1.388961
C31 H54 1.082184
C32 H55 1.082201
C32 C33 1.388131
C33 H56 1.081821

Solvation input

CPCM Dielectric -0.04375979Eh

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 -1560.10797650 Eh
Nuclear Repulsion 3474.58986337 Eh
Electronic Energy -5034.69783987 Eh
One Electron Energy -9040.51310155 Eh
Two Electron Energy 4005.81526168 Eh
Potential Energy -3113.72901557 Eh
Kinetic Energy 1553.62103907 Eh
Virial Ratio 2.00417537
Dispersion correction -0.036446837 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.13373 -21.33349 -0.19976
y -7.80893 7.61684 -0.19209
z -10.11891 9.21645 -0.90246
μ [Debye] 2.39958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.1079765 Eh
Final Single Point Energy -1560.14442333
CPCM Dielectric -0.04375979 Eh
Nuclear Repulsion 3474.58986337 Eh
Dispersion correction -0.036446837 Eh

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