GENERAL INFO

Title: Flucythrinate_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419237
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 1.352534
F2 C27 1.354328
O3 C16 1.424359
O3 C13 1.342020
O4 C13 1.201023
O5 C27 1.355227
O5 C19 1.385488
O6 C23 1.362628
O6 C28 1.369397
N7 C24 1.148455
C8 H34 1.094384
C8 C9 1.535704
C8 C10 1.518339
C8 C13 1.508479
C9 C12 1.524141
C9 H35 1.094310
C9 C11 1.525546
C10 C15 1.392979
C10 C14 1.390026
C11 H38 1.092544
C11 H36 1.090728
C11 H37 1.091028
C12 H40 1.092900
C12 H41 1.090322
C12 H39 1.091033
C14 C17 1.387724
C14 H42 1.083048
C15 H43 1.082820
C15 C18 1.385386
C16 C20 1.510267
C16 H44 1.094334
C16 C24 1.463432
C17 H45 1.082343
C17 C19 1.384504
C18 H46 1.081880
C18 C19 1.385740
C20 C21 1.390773
C20 C22 1.386134
C21 C23 1.386530
C21 H47 1.083792
C22 H48 1.082335
C22 C25 1.388426
C23 C26 1.390008
C25 H49 1.081877
C25 C26 1.384518
C26 H50 1.082659
C27 H51 1.088245
C28 C30 1.387758
C28 C29 1.390157
C29 H52 1.082959
C29 C31 1.387385
C30 C32 1.387367
C30 H53 1.082592
C31 H54 1.082329
C31 C33 1.388370
C32 C33 1.387700
C32 H55 1.082470
C33 H56 1.081915

Solvation input

CPCM Dielectric -0.03554854Eh

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 -1560.11927729 Eh
Nuclear Repulsion 3476.30293399 Eh
Electronic Energy -5036.42221128 Eh
One Electron Energy -9044.74564385 Eh
Two Electron Energy 4008.32343258 Eh
Potential Energy -3113.77610156 Eh
Kinetic Energy 1553.65682428 Eh
Virial Ratio 2.00415951
Dispersion correction -0.035548299 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.25262 -19.57876 -0.32613
y -4.91717 4.29361 -0.62356
z 9.01915 -9.54124 -0.52209
μ [Debye] 2.22718

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11927729 Eh
Final Single Point Energy -1560.15482558
CPCM Dielectric -0.03554854 Eh
Nuclear Repulsion 3476.30293399 Eh
Dispersion correction -0.035548299 Eh

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