GENERAL INFO

Title: Flucythrinate_CONF618_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412433
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 1.342048
F2 C27 1.355516
O3 C16 1.428531
O3 C13 1.342497
O4 C13 1.201155
O5 C27 1.356829
O5 C19 1.369785
O6 C23 1.360679
O6 C28 1.370607
N7 C24 1.148344
C8 C13 1.511854
C8 H34 1.094428
C8 C10 1.519465
C8 C9 1.531743
C9 C12 1.523705
C9 H35 1.093824
C9 C11 1.525156
C10 C14 1.388533
C10 C15 1.393789
C11 H38 1.091154
C11 H36 1.092617
C11 H37 1.090831
C12 H40 1.090565
C12 H39 1.092710
C12 H41 1.091166
C14 H42 1.083016
C14 C17 1.388939
C15 H43 1.082851
C15 C18 1.382466
C16 C24 1.462665
C16 C20 1.508805
C16 H44 1.093985
C17 H45 1.081824
C17 C19 1.386736
C18 C19 1.388439
C18 H46 1.082269
C20 C22 1.388548
C20 C21 1.391300
C21 H47 1.083058
C21 C23 1.388237
C22 H48 1.082867
C22 C25 1.387480
C23 C26 1.389271
C25 H49 1.081981
C25 C26 1.384392
C26 H50 1.082138
C27 H51 1.092884
C28 C29 1.389527
C28 C30 1.386192
C29 H52 1.083127
C29 C31 1.387008
C30 C32 1.388147
C30 H53 1.082374
C31 H54 1.082348
C31 C33 1.389115
C32 C33 1.387288
C32 H55 1.082342
C33 H56 1.082043

Solvation input

CPCM Dielectric -0.03670538Eh

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 -1560.11700401 Eh
Nuclear Repulsion 3504.54337212 Eh
Electronic Energy -5064.66037613 Eh
One Electron Energy -9100.49851263 Eh
Two Electron Energy 4035.83813650 Eh
Potential Energy -3113.77306266 Eh
Kinetic Energy 1553.65605865 Eh
Virial Ratio 2.00415854
Dispersion correction -0.036747615 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.03780 -21.32259 -0.28478
y -9.41754 7.83817 -1.57937
z -22.78010 22.34771 -0.43239
μ [Debye] 4.22464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11700401 Eh
Final Single Point Energy -1560.15375162
CPCM Dielectric -0.03670538 Eh
Nuclear Repulsion 3504.54337212 Eh
Dispersion correction -0.036747615 Eh

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