GENERAL INFO

Title: Flucythrinate_CONF254_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459900
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 1.355496
F2 C27 1.342860
O3 C16 1.420144
O3 C13 1.342202
O4 C13 1.200854
O5 C19 1.371003
O5 C27 1.358095
O6 C23 1.365435
O6 C28 1.366790
N7 C24 1.148480
C8 H34 1.095106
C8 C10 1.515704
C8 C9 1.538235
C8 C13 1.510822
C9 C11 1.525819
C9 C12 1.524428
C9 H35 1.094439
C10 C15 1.394383
C10 C14 1.387354
C11 H38 1.090627
C11 H37 1.092736
C11 H36 1.091062
C12 H39 1.090012
C12 H40 1.091236
C12 H41 1.092763
C14 C17 1.389100
C14 H42 1.083090
C15 H43 1.083398
C15 C18 1.383701
C16 C20 1.511731
C16 H44 1.095331
C16 C24 1.464273
C17 H45 1.081643
C17 C19 1.387068
C18 H46 1.082646
C18 C19 1.389724
C20 C22 1.387825
C20 C21 1.388385
C21 H47 1.083986
C21 C23 1.387612
C22 H48 1.082699
C22 C25 1.386480
C23 C26 1.387924
C25 H49 1.082201
C25 C26 1.386141
C26 H50 1.082675
C27 H51 1.092472
C28 C30 1.390115
C28 C29 1.390389
C29 H52 1.082321
C29 C31 1.388589
C30 H53 1.082928
C30 C32 1.386316
C31 H54 1.082758
C31 C33 1.386840
C32 H55 1.082283
C32 C33 1.388939
C33 H56 1.081970

Solvation input

CPCM Dielectric -0.03611214Eh

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 -1560.12059363 Eh
Nuclear Repulsion 3456.27920933 Eh
Electronic Energy -5016.39980296 Eh
One Electron Energy -9003.52194996 Eh
Two Electron Energy 3987.12214700 Eh
Potential Energy -3113.74662585 Eh
Kinetic Energy 1553.62603222 Eh
Virial Ratio 2.00418026
Dispersion correction -0.035355061 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.00776 -25.09724 0.91052
y -5.59926 5.34645 -0.25281
z -0.77700 0.72137 -0.05564
μ [Debye] 2.40607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12059363 Eh
Final Single Point Energy -1560.15594869
CPCM Dielectric -0.03611214 Eh
Nuclear Repulsion 3456.27920933 Eh
Dispersion correction -0.035355061 Eh

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