GENERAL INFO

Title: Flucythrinate_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459945
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 1.357641
F2 C27 1.341114
O3 C16 1.420098
O3 C13 1.342350
O4 C13 1.201146
O5 C19 1.369035
O5 C27 1.357020
O6 C28 1.368722
O6 C23 1.361115
N7 C24 1.148011
C8 C13 1.509882
C8 C10 1.516547
C8 H34 1.094307
C8 C9 1.536113
C9 C11 1.525298
C9 H35 1.094420
C9 C12 1.523913
C10 C15 1.394167
C10 C14 1.386843
C11 H37 1.091303
C11 H38 1.091169
C11 H36 1.092860
C12 H40 1.090531
C12 H39 1.093124
C12 H41 1.091053
C14 C17 1.390426
C14 H42 1.083323
C15 C18 1.381767
C15 H43 1.083002
C16 C20 1.512622
C16 C24 1.464010
C16 H44 1.094939
C17 H45 1.081755
C17 C19 1.386987
C18 C19 1.389370
C18 H46 1.082703
C20 C21 1.387622
C20 C22 1.387051
C21 H47 1.083454
C21 C23 1.387267
C22 C25 1.387161
C22 H48 1.082751
C23 C26 1.390630
C25 H49 1.082165
C25 C26 1.386707
C26 H50 1.082302
C27 H51 1.092628
C28 C30 1.387701
C28 C29 1.389441
C29 C31 1.387421
C29 H52 1.082755
C30 H53 1.083198
C30 C32 1.387784
C31 C33 1.388647
C31 H54 1.082574
C32 H55 1.082506
C32 C33 1.387950
C33 H56 1.082149

Solvation input

CPCM Dielectric -0.03755932Eh

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 -1560.12068791 Eh
Nuclear Repulsion 3472.65021901 Eh
Electronic Energy -5032.77090692 Eh
One Electron Energy -9036.56884663 Eh
Two Electron Energy 4003.79793971 Eh
Potential Energy -3113.76342138 Eh
Kinetic Energy 1553.64273347 Eh
Virial Ratio 2.00416953
Dispersion correction -0.036282709 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.33605 -21.48011 -0.14406
y -7.67098 7.51798 -0.15300
z -11.86389 10.83293 -1.03097
μ [Debye] 2.67440

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12068791 Eh
Final Single Point Energy -1560.15697062
CPCM Dielectric -0.03755932 Eh
Nuclear Repulsion 3472.65021901 Eh
Dispersion correction -0.036282709 Eh

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