GENERAL INFO

Title: Flucythrinate_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459953
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 1.357704
F2 C27 1.350602
O3 C13 1.342661
O3 C16 1.426886
O4 C13 1.200906
O5 C19 1.382491
O5 C27 1.353287
O6 C28 1.369479
O6 C23 1.364922
N7 C24 1.148124
C8 C10 1.518513
C8 C13 1.509427
C8 H34 1.094488
C8 C9 1.533720
C9 C11 1.525290
C9 H35 1.094105
C9 C12 1.524114
C10 C15 1.392598
C10 C14 1.389107
C11 H38 1.092373
C11 H36 1.090325
C11 H37 1.090797
C12 H39 1.092733
C12 H41 1.090982
C12 H40 1.090592
C14 H42 1.082805
C14 C17 1.388109
C15 H43 1.082805
C15 C18 1.384321
C16 H44 1.094178
C16 C24 1.462717
C16 C20 1.509668
C17 H45 1.080540
C17 C19 1.385435
C18 H46 1.082212
C18 C19 1.385489
C20 C22 1.386427
C20 C21 1.391757
C21 H47 1.083919
C21 C23 1.384182
C22 H48 1.082283
C22 C25 1.388788
C23 C26 1.391624
C25 H49 1.081754
C25 C26 1.384101
C26 H50 1.082727
C27 H51 1.088558
C28 C30 1.390071
C28 C29 1.388012
C29 H52 1.082457
C29 C31 1.387550
C30 H53 1.083006
C30 C32 1.387307
C31 C33 1.388045
C31 H54 1.082551
C32 C33 1.388443
C32 H55 1.082508
C33 H56 1.082006

Solvation input

CPCM Dielectric -0.03585569Eh

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 -1560.11736778 Eh
Nuclear Repulsion 3459.37897479 Eh
Electronic Energy -5019.49634257 Eh
One Electron Energy -9010.91937651 Eh
Two Electron Energy 3991.42303395 Eh
Potential Energy -3113.77990643 Eh
Kinetic Energy 1553.66253866 Eh
Virial Ratio 2.00415459
Dispersion correction -0.035776691 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.62911 -19.40567 -0.77656
y -4.40018 3.82492 -0.57525
z -6.81509 5.16385 -1.65123
μ [Debye] 4.86310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11736778 Eh
Final Single Point Energy -1560.15314447
CPCM Dielectric -0.03585569 Eh
Nuclear Repulsion 3459.37897479 Eh
Dispersion correction -0.035776691 Eh

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