GENERAL INFO

Title: Flucythrinate_CONF355_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459908
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 1.342686
F2 C27 1.355848
O3 C13 1.343255
O3 C16 1.428631
O4 C13 1.200954
O5 C27 1.358116
O5 C19 1.371478
O6 C28 1.370619
O6 C23 1.364075
N7 C24 1.148076
C8 H34 1.094323
C8 C13 1.511018
C8 C10 1.518357
C8 C9 1.531879
C9 H35 1.094090
C9 C11 1.525215
C9 C12 1.523932
C10 C15 1.390506
C10 C14 1.391101
C11 H37 1.091074
C11 H38 1.092678
C11 H36 1.091099
C12 H40 1.092885
C12 H41 1.090529
C12 H39 1.091091
C14 H42 1.083035
C14 C17 1.384131
C15 H43 1.082935
C15 C18 1.387215
C16 H44 1.094099
C16 C24 1.462521
C16 C20 1.508337
C17 C19 1.386550
C17 H45 1.082609
C18 H46 1.081902
C18 C19 1.388314
C20 C22 1.390228
C20 C21 1.388356
C21 H47 1.083557
C21 C23 1.388918
C22 H48 1.083158
C22 C25 1.385173
C23 C26 1.389024
C25 H49 1.081829
C25 C26 1.386689
C26 H50 1.082790
C27 H51 1.091750
C28 C29 1.389850
C28 C30 1.387657
C29 C31 1.387183
C29 H52 1.082974
C30 H53 1.083287
C30 C32 1.387827
C31 C33 1.388610
C31 H54 1.082499
C32 C33 1.387831
C32 H55 1.082427
C33 H56 1.082006

Solvation input

CPCM Dielectric -0.03640384Eh

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 -1560.11832956 Eh
Nuclear Repulsion 3452.12083986 Eh
Electronic Energy -5012.23916942 Eh
One Electron Energy -8994.58334951 Eh
Two Electron Energy 3982.34418008 Eh
Potential Energy -3113.76197196 Eh
Kinetic Energy 1553.64364239 Eh
Virial Ratio 2.00416742
Dispersion correction -0.035934507 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.92679 -21.60876 -0.68196
y -8.30135 7.83933 -0.46202
z -5.71763 5.58941 -0.12822
μ [Debye] 2.11897

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11832956 Eh
Final Single Point Energy -1560.15426407
CPCM Dielectric -0.03640384 Eh
Nuclear Repulsion 3452.12083986 Eh
Dispersion correction -0.035934507 Eh

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