GENERAL INFO

Title: Flucythrinate_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459950
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 1.353178
F2 C27 1.355110
O3 C16 1.419424
O3 C13 1.341392
O4 C13 1.201162
O5 C19 1.382566
O5 C27 1.352203
O6 C28 1.365187
O6 C23 1.363902
N7 C24 1.148804
C8 C10 1.516923
C8 H34 1.094482
C8 C9 1.535393
C8 C13 1.510208
C9 C11 1.525327
C9 H35 1.094228
C9 C12 1.524031
C10 C15 1.392443
C10 C14 1.389942
C11 H38 1.090714
C11 H36 1.091076
C11 H37 1.092712
C12 H41 1.090473
C12 H40 1.092921
C12 H39 1.091093
C14 C17 1.387327
C14 H42 1.083084
C15 C18 1.385509
C15 H43 1.083028
C16 H44 1.095048
C16 C24 1.464571
C16 C20 1.512511
C17 C19 1.384437
C17 H45 1.082563
C18 C19 1.387021
C18 H46 1.080680
C20 C21 1.390232
C20 C22 1.386674
C21 H47 1.083818
C21 C23 1.385782
C22 H48 1.082641
C22 C25 1.388157
C23 C26 1.390476
C25 H49 1.081976
C25 C26 1.385190
C26 H50 1.082776
C27 H51 1.088267
C28 C29 1.389796
C28 C30 1.389120
C29 H52 1.083029
C29 C31 1.385780
C30 C32 1.388656
C30 H53 1.081962
C31 H54 1.082471
C31 C33 1.388943
C32 C33 1.387384
C32 H55 1.082524
C33 H56 1.082005

Solvation input

CPCM Dielectric -0.03676609Eh

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 -1560.11913666 Eh
Nuclear Repulsion 3482.78948361 Eh
Electronic Energy -5042.90862027 Eh
One Electron Energy -9057.62887333 Eh
Two Electron Energy 4014.72025306 Eh
Potential Energy -3113.77575830 Eh
Kinetic Energy 1553.65662164 Eh
Virial Ratio 2.00415955
Dispersion correction -0.036332058 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.89521 -17.63659 -0.74138
y -7.33541 6.82449 -0.51092
z -8.40189 7.25475 -1.14715
μ [Debye] 3.70670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11913666 Eh
Final Single Point Energy -1560.15546871
CPCM Dielectric -0.03676609 Eh
Nuclear Repulsion 3482.78948361 Eh
Dispersion correction -0.036332058 Eh

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