GENERAL INFO

Title: Flucythrinate_CONF293_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459903
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 1.354772
F2 C27 1.344279
O3 C16 1.428876
O3 C13 1.343696
O4 C13 1.201006
O5 C27 1.357700
O5 C19 1.371062
O6 C28 1.367555
O6 C23 1.365364
N7 C24 1.148106
C8 H34 1.094672
C8 C13 1.510504
C8 C10 1.518157
C8 C9 1.533832
C9 H35 1.094264
C9 C12 1.523909
C9 C11 1.525083
C10 C14 1.387360
C10 C15 1.394058
C11 H36 1.092630
C11 H38 1.091075
C11 H37 1.090630
C12 H41 1.092767
C12 H39 1.090300
C12 H40 1.091026
C14 H42 1.083008
C14 C17 1.389591
C15 H43 1.083025
C15 C18 1.382207
C16 C24 1.462859
C16 C20 1.508297
C16 H44 1.093758
C17 H45 1.082187
C17 C19 1.386478
C18 H46 1.082550
C18 C19 1.388191
C20 C22 1.387594
C20 C21 1.391016
C21 H47 1.084184
C21 C23 1.384101
C22 H48 1.082218
C22 C25 1.389180
C23 C26 1.390902
C25 H49 1.081869
C25 C26 1.384837
C26 H50 1.082957
C27 H51 1.090385
C28 C29 1.389443
C28 C30 1.389488
C29 C31 1.385932
C29 H52 1.082985
C30 H53 1.082328
C30 C32 1.388428
C31 C33 1.388201
C31 H54 1.082300
C32 H55 1.082290
C32 C33 1.387216
C33 H56 1.081812

Solvation input

CPCM Dielectric -0.03620788Eh

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 -1560.11852713 Eh
Nuclear Repulsion 3461.62223292 Eh
Electronic Energy -5021.74076005 Eh
One Electron Energy -9013.82436785 Eh
Two Electron Energy 3992.08360780 Eh
Potential Energy -3113.76563928 Eh
Kinetic Energy 1553.64711215 Eh
Virial Ratio 2.00416531
Dispersion correction -0.036271956 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.16646 -23.22491 -0.05846
y -8.34952 7.83274 -0.51677
z -0.85495 0.13331 -0.72164
μ [Debye] 2.26096

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11852713 Eh
Final Single Point Energy -1560.15479909
CPCM Dielectric -0.03620788 Eh
Nuclear Repulsion 3461.62223292 Eh
Dispersion correction -0.036271956 Eh

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