GENERAL INFO

Title: Flucythrinate_CONF208_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419286
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 1.356721
F2 C27 1.341887
O3 C13 1.342596
O3 C16 1.420339
O4 C13 1.200931
O5 C19 1.370740
O5 C27 1.358632
O6 C23 1.361528
O6 C28 1.372832
N7 C24 1.148333
C8 C13 1.510425
C8 H34 1.094767
C8 C10 1.516199
C8 C9 1.534644
C9 C12 1.523895
C9 H35 1.094572
C9 C11 1.525214
C10 C14 1.386674
C10 C15 1.394268
C11 H36 1.091346
C11 H37 1.093005
C11 H38 1.091149
C12 H41 1.093193
C12 H40 1.091135
C12 H39 1.090518
C14 H42 1.083227
C14 C17 1.389443
C15 H43 1.083457
C15 C18 1.382606
C16 C24 1.464055
C16 C20 1.512944
C16 H44 1.095205
C17 H45 1.081858
C17 C19 1.386499
C18 H46 1.082875
C18 C19 1.388469
C20 C22 1.387600
C20 C21 1.388471
C21 C23 1.388332
C21 H47 1.084288
C22 H48 1.082748
C22 C25 1.386585
C23 C26 1.390679
C25 H49 1.082150
C25 C26 1.386525
C26 H50 1.082491
C27 H51 1.092456
C28 C30 1.388244
C28 C29 1.385154
C29 H52 1.082544
C29 C31 1.389186
C30 C32 1.386938
C30 H53 1.083579
C31 C33 1.387318
C31 H54 1.082444
C32 H55 1.082162
C32 C33 1.389528
C33 H56 1.082197

Solvation input

CPCM Dielectric -0.03623997Eh

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 -1560.12094064 Eh
Nuclear Repulsion 3434.87401123 Eh
Electronic Energy -4994.99495187 Eh
One Electron Energy -8961.10205134 Eh
Two Electron Energy 3966.10709947 Eh
Potential Energy -3113.76518525 Eh
Kinetic Energy 1553.64424461 Eh
Virial Ratio 2.00416871
Dispersion correction -0.034872963 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.81793 -22.70397 0.11396
y -5.02667 5.17083 0.14417
z -11.58494 10.59577 -0.98917
μ [Debye] 2.55729

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12094064 Eh
Final Single Point Energy -1560.1558136
CPCM Dielectric -0.03623997 Eh
Nuclear Repulsion 3434.87401123 Eh
Dispersion correction -0.034872963 Eh

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