GENERAL INFO

Title: Flucythrinate_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459887
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 1.350007
F2 C27 1.356214
O3 C13 1.342879
O3 C16 1.418229
O4 C13 1.200804
O5 C19 1.377177
O5 C27 1.353605
O6 C28 1.368961
O6 C23 1.360338
N7 C24 1.148147
C8 C13 1.511135
C8 H34 1.094680
C8 C10 1.516290
C8 C9 1.535020
C9 C11 1.525458
C9 C12 1.524334
C9 H35 1.094341
C10 C14 1.387389
C10 C15 1.393018
C11 H36 1.092767
C11 H38 1.091057
C11 H37 1.090689
C12 H41 1.090278
C12 H39 1.091066
C12 H40 1.092950
C14 H42 1.083137
C14 C17 1.389163
C15 H43 1.083185
C15 C18 1.383131
C16 C24 1.464414
C16 C20 1.513969
C16 H44 1.095226
C17 H45 1.080035
C17 C19 1.387023
C18 H46 1.082815
C18 C19 1.388981
C20 C22 1.388218
C20 C21 1.387660
C21 C23 1.388448
C21 H47 1.083588
C22 H48 1.082767
C22 C25 1.386645
C23 C26 1.389997
C25 H49 1.082034
C25 C26 1.386511
C26 H50 1.082532
C27 H51 1.088966
C28 C29 1.388641
C28 C30 1.386482
C29 C31 1.387044
C29 H52 1.083160
C30 H53 1.082970
C30 C32 1.388058
C31 C33 1.388994
C31 H54 1.082403
C32 H55 1.082474
C32 C33 1.388042
C33 H56 1.081995

Solvation input

CPCM Dielectric -0.03603011Eh

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 -1560.11846438 Eh
Nuclear Repulsion 3460.32715019 Eh
Electronic Energy -5020.44561457 Eh
One Electron Energy -9012.92072999 Eh
Two Electron Energy 3992.47511542 Eh
Potential Energy -3113.76427556 Eh
Kinetic Energy 1553.64581118 Eh
Virial Ratio 2.00416611
Dispersion correction -0.035111440 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.52435 -20.30656 -0.78221
y -6.44315 6.18829 -0.25486
z -12.63346 11.09984 -1.53362
μ [Debye] 4.42360

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11846438 Eh
Final Single Point Energy -1560.15357582
CPCM Dielectric -0.03603011 Eh
Nuclear Repulsion 3460.32715019 Eh
Dispersion correction -0.035111440 Eh

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