GENERAL INFO

Title: Flucythrinate_CONF546_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459920
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 1.356573
F2 C27 1.341178
O3 C16 1.429116
O3 C13 1.341873
O4 C13 1.201545
O5 C19 1.370346
O5 C27 1.357259
O6 C28 1.366403
O6 C23 1.363829
N7 C24 1.147921
C8 C10 1.518292
C8 H34 1.094568
C8 C13 1.510845
C8 C9 1.533092
C9 C12 1.523795
C9 C11 1.525080
C9 H35 1.094268
C10 C14 1.390990
C10 C15 1.390304
C11 H36 1.092725
C11 H38 1.091005
C11 H37 1.090738
C12 H40 1.090499
C12 H39 1.092924
C12 H41 1.091150
C14 C17 1.384079
C14 H42 1.083115
C15 H43 1.083149
C15 C18 1.387246
C16 C24 1.463191
C16 C20 1.509498
C16 H44 1.094070
C17 H45 1.082754
C17 C19 1.387642
C18 C19 1.388522
C18 H46 1.081547
C20 C22 1.391629
C20 C21 1.386730
C21 H47 1.083163
C21 C23 1.390698
C22 H48 1.082963
C22 C25 1.384006
C23 C26 1.385811
C25 H49 1.081799
C25 C26 1.387266
C26 H50 1.082208
C27 H51 1.092858
C28 C30 1.389790
C28 C29 1.388600
C29 H52 1.082868
C29 C31 1.386411
C30 C32 1.388202
C30 H53 1.082727
C31 H54 1.082283
C31 C33 1.388263
C32 C33 1.387664
C32 H55 1.082369
C33 H56 1.081922

Solvation input

CPCM Dielectric -0.03700553Eh

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 -1560.11750935 Eh
Nuclear Repulsion 3476.72359007 Eh
Electronic Energy -5036.84109942 Eh
One Electron Energy -9044.37070905 Eh
Two Electron Energy 4007.52960963 Eh
Potential Energy -3113.77355726 Eh
Kinetic Energy 1553.65604792 Eh
Virial Ratio 2.00415888
Dispersion correction -0.036407313 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.56206 -18.93194 -0.36988
y -9.70565 7.77736 -1.92829
z -27.01197 25.51630 -1.49567
μ [Debye] 6.27373

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11750935 Eh
Final Single Point Energy -1560.15391666
CPCM Dielectric -0.03700553 Eh
Nuclear Repulsion 3476.72359007 Eh
Dispersion correction -0.036407313 Eh

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