GENERAL INFO

Title: Flucythrinate_CONF265_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459901
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 1.354369
F2 C27 1.354356
O3 C16 1.429443
O3 C13 1.341810
O4 C13 1.201093
O5 C19 1.385945
O5 C27 1.352992
O6 C28 1.368279
O6 C23 1.362348
N7 C24 1.148177
C8 H34 1.094189
C8 C13 1.509967
C8 C10 1.518550
C8 C9 1.535195
C9 H35 1.094071
C9 C12 1.523725
C9 C11 1.524827
C10 C14 1.390080
C10 C15 1.393607
C11 H38 1.092777
C11 H37 1.091120
C11 H36 1.091182
C12 H41 1.091022
C12 H39 1.093092
C12 H40 1.090546
C14 H42 1.083484
C14 C17 1.388198
C15 H43 1.082975
C15 C18 1.385374
C16 C24 1.462846
C16 C20 1.507775
C16 H44 1.093829
C17 H45 1.082516
C17 C19 1.384792
C18 H46 1.082557
C18 C19 1.385929
C20 C22 1.387686
C20 C21 1.389893
C21 H47 1.084544
C21 C23 1.385568
C22 H48 1.082457
C22 C25 1.388354
C23 C26 1.391602
C25 C26 1.385185
C25 H49 1.081935
C26 H50 1.081870
C27 H51 1.087662
C28 C30 1.390222
C28 C29 1.388296
C29 H52 1.083173
C29 C31 1.386764
C30 H53 1.082779
C30 C32 1.388130
C31 C33 1.388950
C31 H54 1.082408
C32 H55 1.082886
C32 C33 1.387910
C33 H56 1.082265

Solvation input

CPCM Dielectric -0.03526894Eh

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 -1560.11779356 Eh
Nuclear Repulsion 3459.25543725 Eh
Electronic Energy -5019.37323081 Eh
One Electron Energy -9010.96411580 Eh
Two Electron Energy 3991.59088500 Eh
Potential Energy -3113.75419523 Eh
Kinetic Energy 1553.63640167 Eh
Virial Ratio 2.00417176
Dispersion correction -0.034614824 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.77872 -18.93154 -1.15282
y -12.35075 10.84271 -1.50804
z 2.69831 -3.75789 -1.05958
μ [Debye] 5.52563

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11779356 Eh
Final Single Point Energy -1560.15240838
CPCM Dielectric -0.03526894 Eh
Nuclear Repulsion 3459.25543725 Eh
Dispersion correction -0.034614824 Eh

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