GENERAL INFO

Title: Flucythrinate_CONF654_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459932
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 1.356064
F2 C27 1.343409
O3 C16 1.419362
O3 C13 1.342224
O4 C13 1.200466
O5 C19 1.372410
O5 C27 1.357333
O6 C28 1.369175
O6 C23 1.360433
N7 C24 1.148382
C8 H34 1.098169
C8 C10 1.510795
C8 C9 1.542398
C8 C13 1.511933
C9 C12 1.524308
C9 H35 1.094239
C9 C11 1.524630
C10 C14 1.388025
C10 C15 1.394780
C11 H36 1.091889
C11 H37 1.091814
C11 H38 1.091212
C12 H40 1.090026
C12 H41 1.091440
C12 H39 1.091304
C14 H42 1.083215
C14 C17 1.389547
C15 C18 1.382982
C15 H43 1.083434
C16 C20 1.510610
C16 H44 1.095131
C16 C24 1.465262
C17 H45 1.081786
C17 C19 1.386491
C18 H46 1.082061
C18 C19 1.388450
C20 C22 1.385239
C20 C21 1.391048
C21 H47 1.083045
C21 C23 1.387509
C22 H48 1.082487
C22 C25 1.388514
C23 C26 1.391847
C25 H49 1.081964
C25 C26 1.383319
C26 H50 1.082911
C27 H51 1.092681
C28 C30 1.389533
C28 C29 1.388359
C29 H52 1.083167
C29 C31 1.387158
C30 H53 1.082997
C30 C32 1.387613
C31 C33 1.388303
C31 H54 1.082493
C32 C33 1.388639
C32 H55 1.082446
C33 H56 1.081917

Solvation input

CPCM Dielectric -0.03683917Eh

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 -1560.11787892 Eh
Nuclear Repulsion 3446.71229341 Eh
Electronic Energy -5006.83017233 Eh
One Electron Energy -8984.46189750 Eh
Two Electron Energy 3977.63172517 Eh
Potential Energy -3113.75483903 Eh
Kinetic Energy 1553.63696011 Eh
Virial Ratio 2.00417145
Dispersion correction -0.035216829 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.61665 -21.57305 1.04360
y -5.30789 4.93180 -0.37609
z -12.62224 12.29038 -0.33186
μ [Debye] 2.94308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11787892 Eh
Final Single Point Energy -1560.15309575
CPCM Dielectric -0.03683917 Eh
Nuclear Repulsion 3446.71229341 Eh
Dispersion correction -0.035216829 Eh

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