GENERAL INFO

Title: Flucythrinate_CONF394_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459911
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 1.353151
F2 C27 1.355005
O3 C13 1.338150
O3 C16 1.417720
O4 C13 1.201583
O5 C19 1.384563
O5 C27 1.352359
O6 C28 1.368765
O6 C23 1.360375
N7 C24 1.148980
C8 C9 1.541206
C8 C10 1.515978
C8 H34 1.093500
C8 C13 1.512139
C9 C11 1.525058
C9 C12 1.523208
C9 H35 1.093698
C10 C14 1.390444
C10 C15 1.393211
C11 H37 1.092077
C11 H38 1.090873
C11 H36 1.092464
C12 H41 1.090933
C12 H40 1.090469
C12 H39 1.092665
C14 H42 1.083280
C14 C17 1.387204
C15 H43 1.082168
C15 C18 1.385594
C16 C24 1.470442
C16 H44 1.094259
C16 C20 1.509572
C17 C19 1.383307
C17 H45 1.082376
C18 H46 1.082132
C18 C19 1.386276
C20 C21 1.392089
C20 C22 1.385135
C21 H47 1.083006
C21 C23 1.386266
C22 H48 1.082514
C22 C25 1.389453
C23 C26 1.392371
C25 H49 1.081857
C25 C26 1.382709
C26 H50 1.082843
C27 H51 1.088154
C28 C29 1.389715
C28 C30 1.388766
C29 H52 1.082656
C29 C31 1.387999
C30 C32 1.387352
C30 H53 1.082991
C31 H54 1.082365
C31 C33 1.388263
C32 C33 1.387856
C32 H55 1.082323
C33 H56 1.081981

Solvation input

CPCM Dielectric -0.03846813Eh

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 -1560.11725850 Eh
Nuclear Repulsion 3455.88642802 Eh
Electronic Energy -5016.00368651 Eh
One Electron Energy -9003.55072172 Eh
Two Electron Energy 3987.54703520 Eh
Potential Energy -3113.77305115 Eh
Kinetic Energy 1553.65579265 Eh
Virial Ratio 2.00415888
Dispersion correction -0.035093046 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.22942 -20.17921 0.05021
y -1.28000 1.33350 0.05350
z -12.84747 10.84387 -2.00360
μ [Debye] 5.09616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.1172585 Eh
Final Single Point Energy -1560.15235154
CPCM Dielectric -0.03846813 Eh
Nuclear Repulsion 3455.88642802 Eh
Dispersion correction -0.035093046 Eh

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