GENERAL INFO

Title: Flucythrinate_CONF436_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419267
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.340258
F2 C27 1.355379
O3 C16 1.427273
O3 C13 1.342577
O4 C13 1.200981
O5 C27 1.357970
O5 C19 1.369740
O6 C28 1.371392
O6 C23 1.360240
N7 C24 1.148267
C8 C13 1.511295
C8 H34 1.094238
C8 C10 1.518466
C8 C9 1.532706
C9 H35 1.093949
C9 C12 1.523571
C9 C11 1.525453
C10 C14 1.387306
C10 C15 1.394167
C11 H38 1.091069
C11 H36 1.092642
C11 H37 1.090872
C12 H40 1.090489
C12 H41 1.091029
C12 H39 1.092667
C14 H42 1.083071
C14 C17 1.389712
C15 C18 1.381833
C15 H43 1.082727
C16 C20 1.508492
C16 C24 1.462854
C16 H44 1.093843
C17 H45 1.081415
C17 C19 1.386602
C18 H46 1.082767
C18 C19 1.389641
C20 C21 1.385735
C20 C22 1.391710
C21 H47 1.083452
C21 C23 1.391135
C22 H48 1.083089
C22 C25 1.383654
C23 C26 1.389024
C25 H49 1.081911
C25 C26 1.388173
C26 H50 1.081805
C27 H51 1.092627
C28 C30 1.388724
C28 C29 1.385859
C29 C31 1.388423
C29 H52 1.082862
C30 H53 1.081843
C30 C32 1.386348
C31 C33 1.387744
C31 H54 1.082243
C32 H55 1.082523
C32 C33 1.389205
C33 H56 1.081999

Solvation input

CPCM Dielectric -0.03640820Eh

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 -1560.11832382 Eh
Nuclear Repulsion 3448.68838800 Eh
Electronic Energy -5008.80671181 Eh
One Electron Energy -8988.61276798 Eh
Two Electron Energy 3979.80605616 Eh
Potential Energy -3113.76979764 Eh
Kinetic Energy 1553.65147383 Eh
Virial Ratio 2.00416236
Dispersion correction -0.035234747 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.71458 -19.58954 -0.87495
y -13.15912 11.16101 -1.99811
z -14.16544 14.14455 -0.02090
μ [Debye] 5.54463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11832382 Eh
Final Single Point Energy -1560.15355856
CPCM Dielectric -0.0364082 Eh
Nuclear Repulsion 3448.688388 Eh
Dispersion correction -0.035234747 Eh

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