GENERAL INFO

Title: Flucythrinate_CONF90_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419229
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 1.356780
F2 C27 1.340074
O3 C16 1.419652
O3 C13 1.342640
O4 C13 1.200881
O5 C19 1.369065
O5 C27 1.358094
O6 C28 1.369051
O6 C23 1.361903
N7 C24 1.148463
C8 C10 1.516904
C8 H34 1.094367
C8 C9 1.535829
C8 C13 1.510154
C9 C12 1.524110
C9 C11 1.525632
C9 H35 1.094291
C10 C15 1.394019
C10 C14 1.387016
C11 H37 1.090868
C11 H38 1.091046
C11 H36 1.092641
C12 H41 1.092994
C12 H39 1.090354
C12 H40 1.091080
C14 C17 1.389960
C14 H42 1.083149
C15 C18 1.382122
C15 H43 1.082941
C16 C20 1.512648
C16 C24 1.463909
C16 H44 1.095308
C17 H45 1.081513
C17 C19 1.387215
C18 C19 1.389603
C18 H46 1.082484
C20 C21 1.387972
C20 C22 1.386956
C21 H47 1.083536
C21 C23 1.387228
C22 C25 1.387003
C22 H48 1.082610
C23 C26 1.390629
C25 H49 1.082050
C25 C26 1.386431
C26 H50 1.082329
C27 H51 1.093327
C28 C30 1.387421
C28 C29 1.389759
C29 C31 1.387291
C29 H52 1.082607
C30 H53 1.083031
C30 C32 1.387448
C31 C33 1.388492
C31 H54 1.082479
C32 H55 1.082345
C32 C33 1.387656
C33 H56 1.082085

Solvation input

CPCM Dielectric -0.03771661Eh

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 -1560.12060851 Eh
Nuclear Repulsion 3476.87781195 Eh
Electronic Energy -5036.99842045 Eh
One Electron Energy -9045.05164622 Eh
Two Electron Energy 4008.05322577 Eh
Potential Energy -3113.76462182 Eh
Kinetic Energy 1553.64401331 Eh
Virial Ratio 2.00416865
Dispersion correction -0.036375010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.42760 -21.43220 -0.00460
y -7.72682 7.61266 -0.11416
z -14.64306 13.46703 -1.17603
μ [Debye] 3.00329

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12060851 Eh
Final Single Point Energy -1560.15698352
CPCM Dielectric -0.03771661 Eh
Nuclear Repulsion 3476.87781195 Eh
Dispersion correction -0.036375010 Eh

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