GENERAL INFO

Title: Flucythrinate_CONF295_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419276
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 1.345931
F2 C27 1.352797
O3 C16 1.429521
O3 C13 1.341935
O4 C13 1.201094
O5 C19 1.372981
O5 C27 1.358837
O6 C23 1.360554
O6 C28 1.369862
N7 C24 1.148149
C8 H34 1.093895
C8 C13 1.512296
C8 C10 1.518573
C8 C9 1.531979
C9 C12 1.523796
C9 C11 1.525490
C9 H35 1.094001
C10 C15 1.391041
C10 C14 1.391695
C11 H38 1.092683
C11 H37 1.090952
C11 H36 1.091112
C12 H40 1.092752
C12 H41 1.090518
C12 H39 1.090971
C14 C17 1.384571
C14 H42 1.083082
C15 H43 1.082917
C15 C18 1.387340
C16 C24 1.462564
C16 C20 1.509375
C16 H44 1.094077
C17 H45 1.082536
C17 C19 1.385474
C18 H46 1.082658
C18 C19 1.387441
C20 C22 1.389770
C20 C21 1.389209
C21 H47 1.082346
C21 C23 1.389819
C22 H48 1.083251
C22 C25 1.385581
C23 C26 1.389735
C25 C26 1.385110
C25 H49 1.081882
C26 H50 1.082987
C27 H51 1.093061
C28 C29 1.387431
C28 C30 1.389342
C29 C31 1.387588
C29 H52 1.082949
C30 C32 1.387566
C30 H53 1.082916
C31 H54 1.082476
C31 C33 1.387886
C32 H55 1.082552
C32 C33 1.388692
C33 H56 1.082023

Solvation input

CPCM Dielectric -0.03612412Eh

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 -1560.11744454 Eh
Nuclear Repulsion 3494.58090313 Eh
Electronic Energy -5054.69834767 Eh
One Electron Energy -9079.26177586 Eh
Two Electron Energy 4024.56342819 Eh
Potential Energy -3113.75979434 Eh
Kinetic Energy 1553.64234980 Eh
Virial Ratio 2.00416769
Dispersion correction -0.036837338 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.16878 -21.29937 -0.13059
y -10.04334 9.21473 -0.82861
z -22.44578 21.29186 -1.15393
μ [Debye] 3.62614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11744454 Eh
Final Single Point Energy -1560.15428188
CPCM Dielectric -0.03612412 Eh
Nuclear Repulsion 3494.58090313 Eh
Dispersion correction -0.036837338 Eh

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