GENERAL INFO

Title: Flucythrinate_CONF167_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459886
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 1.355557
F2 C27 1.341371
O3 C13 1.342985
O3 C16 1.427039
O4 C13 1.201037
O5 C19 1.369231
O5 C27 1.356917
O6 C23 1.361214
O6 C28 1.367810
N7 C24 1.148229
C8 C13 1.509498
C8 H34 1.094783
C8 C10 1.518664
C8 C9 1.533411
C9 C12 1.524199
C9 H35 1.094424
C9 C11 1.525348
C10 C14 1.391269
C10 C15 1.390017
C11 H37 1.090398
C11 H38 1.091123
C11 H36 1.092726
C12 H39 1.092859
C12 H41 1.091150
C12 H40 1.090482
C14 H42 1.083083
C14 C17 1.383606
C15 H43 1.083110
C15 C18 1.388345
C16 C20 1.509660
C16 C24 1.462827
C16 H44 1.094195
C17 H45 1.082686
C17 C19 1.388136
C18 H46 1.081454
C18 C19 1.388182
C20 C22 1.387418
C20 C21 1.389986
C21 H47 1.084249
C21 C23 1.387065
C22 H48 1.082154
C22 C25 1.387707
C23 C26 1.391932
C25 C26 1.385391
C25 H49 1.082006
C26 H50 1.081429
C27 H51 1.093083
C28 C30 1.389270
C28 C29 1.389049
C29 C31 1.385997
C29 H52 1.081879
C30 C32 1.388406
C30 H53 1.082358
C31 C33 1.388093
C31 H54 1.082371
C32 C33 1.387542
C32 H55 1.082319
C33 H56 1.081907

Solvation input

CPCM Dielectric -0.03651503Eh

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 -1560.11848642 Eh
Nuclear Repulsion 3500.84058935 Eh
Electronic Energy -5060.95907578 Eh
One Electron Energy -9093.68516201 Eh
Two Electron Energy 4032.72608623 Eh
Potential Energy -3113.76359319 Eh
Kinetic Energy 1553.64510677 Eh
Virial Ratio 2.00416658
Dispersion correction -0.037022996 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.62994 -21.85534 -0.22539
y -12.65156 11.08234 -1.56922
z -1.64309 0.03738 -1.60570
μ [Debye] 5.73542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11848642 Eh
Final Single Point Energy -1560.15550942
CPCM Dielectric -0.03651503 Eh
Nuclear Repulsion 3500.84058935 Eh
Dispersion correction -0.037022996 Eh

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