GENERAL INFO

Title: Flucythrinate_CONF203_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459893
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 1.343878
F2 C27 1.356411
O3 C16 1.429127
O3 C13 1.343992
O4 C13 1.200659
O5 C19 1.371897
O5 C27 1.357435
O6 C23 1.360606
O6 C28 1.370935
N7 C24 1.148036
C8 H34 1.094588
C8 C13 1.510323
C8 C10 1.519417
C8 C9 1.532032
C9 C12 1.524045
C9 C11 1.525656
C9 H35 1.094187
C10 C14 1.390419
C10 C15 1.391976
C11 H37 1.092843
C11 H36 1.091064
C11 H38 1.090846
C12 H41 1.092943
C12 H39 1.090587
C12 H40 1.091138
C14 C17 1.388272
C14 H42 1.083043
C15 C18 1.383880
C15 H43 1.083123
C16 C24 1.461851
C16 C20 1.509396
C16 H44 1.093911
C17 H45 1.082119
C17 C19 1.387636
C18 H46 1.082673
C18 C19 1.387219
C20 C22 1.388522
C20 C21 1.390893
C21 H47 1.082654
C21 C23 1.388191
C22 H48 1.082985
C22 C25 1.387244
C23 C26 1.390161
C25 H49 1.081953
C25 C26 1.384253
C26 H50 1.083151
C27 H51 1.091069
C28 C29 1.388956
C28 C30 1.387055
C29 C31 1.387435
C29 H52 1.083115
C30 C32 1.387735
C30 H53 1.083241
C31 C33 1.388849
C31 H54 1.082410
C32 H55 1.082446
C32 C33 1.387795
C33 H56 1.082068

Solvation input

CPCM Dielectric -0.03517839Eh

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 -1560.11805028 Eh
Nuclear Repulsion 3494.15441538 Eh
Electronic Energy -5054.27246567 Eh
One Electron Energy -9078.64932372 Eh
Two Electron Energy 4024.37685806 Eh
Potential Energy -3113.75181379 Eh
Kinetic Energy 1553.63376350 Eh
Virial Ratio 2.00417363
Dispersion correction -0.036645251 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.95484 -21.41539 -0.46055
y -8.16651 7.73494 -0.43157
z -20.48130 19.54340 -0.93790
μ [Debye] 2.87349

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11805028 Eh
Final Single Point Energy -1560.15469553
CPCM Dielectric -0.03517839 Eh
Nuclear Repulsion 3494.15441538 Eh
Dispersion correction -0.036645251 Eh

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