GENERAL INFO

Title: Flucythrinate_CONF102_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459879
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 1.357351
F2 C27 1.350161
O3 C13 1.341887
O3 C16 1.426471
O4 C13 1.201074
O5 C19 1.381506
O5 C27 1.354053
O6 C28 1.368380
O6 C23 1.364710
N7 C24 1.148255
C8 C13 1.509358
C8 H34 1.094724
C8 C10 1.518005
C8 C9 1.534012
C9 C11 1.525296
C9 C12 1.524313
C9 H35 1.094275
C10 C14 1.388918
C10 C15 1.392557
C11 H36 1.092676
C11 H38 1.091111
C11 H37 1.090557
C12 H41 1.090448
C12 H39 1.091024
C12 H40 1.092908
C14 H42 1.083076
C14 C17 1.388225
C15 H43 1.083027
C15 C18 1.384282
C16 C20 1.509260
C16 C24 1.463645
C16 H44 1.094282
C17 H45 1.080630
C17 C19 1.386313
C18 H46 1.082498
C18 C19 1.386051
C20 C22 1.386272
C20 C21 1.391874
C21 C23 1.384377
C21 H47 1.084171
C22 H48 1.082273
C22 C25 1.388667
C23 C26 1.391406
C25 H49 1.081866
C25 C26 1.384449
C26 H50 1.082763
C27 H51 1.088672
C28 C29 1.390092
C28 C30 1.388325
C29 H52 1.082799
C29 C31 1.387743
C30 H53 1.082435
C30 C32 1.387079
C31 C33 1.388091
C31 H54 1.082482
C32 H55 1.082439
C32 C33 1.388070
C33 H56 1.081984

Solvation input

CPCM Dielectric -0.03609375Eh

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 -1560.11737277 Eh
Nuclear Repulsion 3449.11783729 Eh
Electronic Energy -5009.23521006 Eh
One Electron Energy -8990.43466224 Eh
Two Electron Energy 3981.19945218 Eh
Potential Energy -3113.77180742 Eh
Kinetic Energy 1553.65443465 Eh
Virial Ratio 2.00415983
Dispersion correction -0.035277272 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.16647 -19.78916 -0.62270
y -3.36674 2.92165 -0.44508
z -8.40505 6.64327 -1.76177
μ [Debye] 4.88244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11737277 Eh
Final Single Point Energy -1560.15265004
CPCM Dielectric -0.03609375 Eh
Nuclear Repulsion 3449.11783729 Eh
Dispersion correction -0.035277272 Eh

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