GENERAL INFO

Title: Flucythrinate_CONF83_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412419
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 1.354335
F2 C27 1.353570
O3 C16 1.421106
O3 C13 1.342611
O4 C13 1.200937
O5 C27 1.355942
O5 C19 1.385099
O6 C23 1.363410
O6 C28 1.368992
N7 C24 1.148369
C8 H34 1.094286
C8 C9 1.536187
C8 C10 1.516573
C8 C13 1.507879
C9 C12 1.524415
C9 H35 1.094295
C9 C11 1.525017
C10 C15 1.392795
C10 C14 1.389532
C11 H38 1.092574
C11 H36 1.090879
C11 H37 1.091067
C12 H40 1.092932
C12 H41 1.090343
C12 H39 1.091090
C14 C17 1.387249
C14 H42 1.082898
C15 H43 1.082888
C15 C18 1.384843
C16 C20 1.511537
C16 H44 1.094931
C16 C24 1.463884
C17 H45 1.081986
C17 C19 1.384278
C18 H46 1.082204
C18 C19 1.385229
C20 C21 1.390469
C20 C22 1.386533
C21 C23 1.387445
C21 H47 1.083505
C22 H48 1.082558
C22 C25 1.387772
C23 C26 1.389835
C25 H49 1.081909
C25 C26 1.384924
C26 H50 1.082704
C27 H51 1.088459
C28 C30 1.388193
C28 C29 1.389874
C29 H52 1.082629
C29 C31 1.387606
C30 C32 1.387177
C30 H53 1.082127
C31 H54 1.082311
C31 C33 1.388089
C32 C33 1.387736
C32 H55 1.082366
C33 H56 1.081908

Solvation input

CPCM Dielectric -0.03540024Eh

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 -1560.11917907 Eh
Nuclear Repulsion 3466.53092644 Eh
Electronic Energy -5026.65010551 Eh
One Electron Energy -9025.08546102 Eh
Two Electron Energy 3998.43535551 Eh
Potential Energy -3113.78458702 Eh
Kinetic Energy 1553.66540795 Eh
Virial Ratio 2.00415390
Dispersion correction -0.035051761 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.75246 -19.08239 -0.32994
y -4.62249 3.94447 -0.67803
z 7.38560 -7.96987 -0.58427
μ [Debye] 2.42466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11917907 Eh
Final Single Point Energy -1560.15423083
CPCM Dielectric -0.03540024 Eh
Nuclear Repulsion 3466.53092644 Eh
Dispersion correction -0.035051761 Eh

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