GENERAL INFO

Title: Flucythrinate_CONF629_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412432
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 1.343247
F2 C27 1.356072
O3 C16 1.429812
O3 C13 1.343612
O4 C13 1.201015
O5 C19 1.370532
O5 C27 1.357364
O6 C28 1.367969
O6 C23 1.362421
N7 C24 1.148261
C8 C9 1.533083
C8 C10 1.518552
C8 H34 1.094124
C8 C13 1.511372
C9 H35 1.093871
C9 C12 1.524114
C9 C11 1.525085
C10 C14 1.394356
C10 C15 1.387744
C11 H38 1.090899
C11 H37 1.092638
C11 H36 1.091013
C12 H40 1.091062
C12 H41 1.092737
C12 H39 1.090442
C14 H42 1.082827
C14 C17 1.382216
C15 H43 1.082947
C15 C18 1.388874
C16 C24 1.462903
C16 C20 1.507431
C16 H44 1.093734
C17 C19 1.388986
C17 H45 1.082762
C18 C19 1.386001
C18 H46 1.081909
C20 C22 1.387939
C20 C21 1.390039
C21 H47 1.084393
C21 C23 1.385442
C22 H48 1.082490
C22 C25 1.388439
C23 C26 1.391192
C25 C26 1.385135
C25 H49 1.081895
C26 H50 1.082368
C27 H51 1.092712
C28 C30 1.387972
C28 C29 1.389533
C29 H52 1.082894
C29 C31 1.387838
C30 C32 1.386868
C30 H53 1.082567
C31 H54 1.082360
C31 C33 1.388213
C32 C33 1.388156
C32 H55 1.082460
C33 H56 1.082023

Solvation input

CPCM Dielectric -0.03641668Eh

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 -1560.11730723 Eh
Nuclear Repulsion 3443.83310135 Eh
Electronic Energy -5003.95040859 Eh
One Electron Energy -8979.04140409 Eh
Two Electron Energy 3975.09099551 Eh
Potential Energy -3113.76059845 Eh
Kinetic Energy 1553.64329121 Eh
Virial Ratio 2.00416699
Dispersion correction -0.035430517 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.62185 -22.22048 -0.59863
y -10.70025 9.03141 -1.66884
z 3.22820 -3.69158 -0.46338
μ [Debye] 4.65788

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11730723 Eh
Final Single Point Energy -1560.15273775
CPCM Dielectric -0.03641668 Eh
Nuclear Repulsion 3443.83310135 Eh
Dispersion correction -0.035430517 Eh

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