GENERAL INFO

Title: Flucythrinate_CONF253_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419281
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 1.356008
F2 C27 1.340703
O3 C13 1.345165
O3 C16 1.421684
O4 C13 1.200005
O5 C19 1.369065
O5 C27 1.360012
O6 C23 1.364765
O6 C28 1.366400
N7 C24 1.148177
C8 C13 1.511266
C8 H34 1.094865
C8 C10 1.517574
C8 C9 1.536040
C9 H35 1.094324
C9 C11 1.526075
C9 C12 1.523807
C10 C15 1.394534
C10 C14 1.386944
C11 H36 1.092676
C11 H37 1.090547
C11 H38 1.091072
C12 H41 1.091182
C12 H39 1.092859
C12 H40 1.090316
C14 C17 1.390507
C14 H42 1.083143
C15 H43 1.083380
C15 C18 1.382690
C16 C20 1.512897
C16 H44 1.095096
C16 C24 1.464318
C17 C19 1.387716
C17 H45 1.081488
C18 C19 1.390583
C18 H46 1.082721
C20 C21 1.391604
C20 C22 1.386385
C21 H47 1.083400
C21 C23 1.383130
C22 H48 1.082411
C22 C25 1.389897
C23 C26 1.391006
C25 H49 1.081922
C25 C26 1.383446
C26 H50 1.082599
C27 H51 1.092526
C28 C29 1.388741
C28 C30 1.390116
C29 H52 1.082928
C29 C31 1.386471
C30 H53 1.082602
C30 C32 1.388690
C31 H54 1.082285
C31 C33 1.388346
C32 H55 1.082451
C32 C33 1.388101
C33 H56 1.081845

Solvation input

CPCM Dielectric -0.03418409Eh

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 -1560.11931968 Eh
Nuclear Repulsion 3441.72401488 Eh
Electronic Energy -5001.84333456 Eh
One Electron Energy -8973.92100018 Eh
Two Electron Energy 3972.07766562 Eh
Potential Energy -3113.73801589 Eh
Kinetic Energy 1553.61869622 Eh
Virial Ratio 2.00418418
Dispersion correction -0.035313785 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.52619 -20.81151 -1.28532
y -7.53179 7.76795 0.23616
z 3.90204 -3.27932 0.62273
μ [Debye] 3.67956

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11931968 Eh
Final Single Point Energy -1560.15463346
CPCM Dielectric -0.03418409 Eh
Nuclear Repulsion 3441.72401488 Eh
Dispersion correction -0.035313785 Eh

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