GENERAL INFO

Title: Flucythrinate_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459924
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 1.343027
F2 C27 1.355524
O3 C13 1.343817
O3 C16 1.424598
O4 C13 1.200793
O5 C19 1.371494
O5 C27 1.357534
O6 C23 1.361741
O6 C28 1.368858
N7 C24 1.148346
C8 C13 1.508342
C8 H34 1.094844
C8 C9 1.534718
C8 C10 1.517935
C9 H35 1.094526
C9 C11 1.525287
C9 C12 1.524284
C10 C15 1.390279
C10 C14 1.390777
C11 H37 1.091186
C11 H38 1.092752
C11 H36 1.090633
C12 H41 1.091015
C12 H39 1.093055
C12 H40 1.090533
C14 C17 1.384703
C14 H42 1.083081
C15 H43 1.083166
C15 C18 1.387330
C16 C24 1.462914
C16 H44 1.094360
C16 C20 1.510434
C17 C19 1.387399
C17 H45 1.082726
C18 C19 1.387587
C18 H46 1.081855
C20 C22 1.385982
C20 C21 1.391718
C21 H47 1.083633
C21 C23 1.386347
C22 C25 1.388619
C22 H48 1.082345
C23 C26 1.391398
C25 H49 1.081958
C25 C26 1.383823
C26 H50 1.082888
C27 H51 1.091858
C28 C30 1.390017
C28 C29 1.388234
C29 C31 1.386997
C29 H52 1.082386
C30 H53 1.082741
C30 C32 1.388066
C31 C33 1.388038
C31 H54 1.082401
C32 H55 1.082463
C32 C33 1.388210
C33 H56 1.082049

Solvation input

CPCM Dielectric -0.03510621Eh

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 -1560.12049031 Eh
Nuclear Repulsion 3503.88439697 Eh
Electronic Energy -5064.00488728 Eh
One Electron Energy -9098.65142126 Eh
Two Electron Energy 4034.64653398 Eh
Potential Energy -3113.76049496 Eh
Kinetic Energy 1553.64000465 Eh
Virial Ratio 2.00417116
Dispersion correction -0.037006848 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.61893 -23.99526 0.62366
y -9.79197 9.33019 -0.46179
z 11.11350 -11.55675 -0.44325
μ [Debye] 2.27157

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12049031 Eh
Final Single Point Energy -1560.15749716
CPCM Dielectric -0.03510621 Eh
Nuclear Repulsion 3503.88439697 Eh
Dispersion correction -0.037006848 Eh

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