GENERAL INFO

Title: Flucythrinate_CONF876_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412415
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 1.355290
F2 C27 1.342956
O3 C13 1.343839
O3 C16 1.427253
O4 C13 1.201035
O5 C19 1.371366
O5 C27 1.357436
O6 C28 1.372470
O6 C23 1.361798
N7 C24 1.148510
C8 C13 1.511755
C8 H34 1.094462
C8 C9 1.532653
C8 C10 1.518725
C9 H35 1.093830
C9 C12 1.523832
C9 C11 1.524921
C10 C15 1.393882
C10 C14 1.388116
C11 H37 1.090796
C11 H36 1.092509
C11 H38 1.091059
C12 H41 1.092885
C12 H40 1.091221
C12 H39 1.090641
C14 C17 1.388954
C14 H42 1.083166
C15 H43 1.082945
C15 C18 1.382702
C16 H44 1.093825
C16 C20 1.508219
C16 C24 1.462558
C17 H45 1.082260
C17 C19 1.387101
C18 C19 1.388070
C18 H46 1.082695
C20 C21 1.387969
C20 C22 1.391236
C21 H47 1.084241
C21 C23 1.388357
C22 H48 1.082708
C22 C25 1.386190
C23 C26 1.389993
C25 C26 1.387421
C25 H49 1.082454
C26 H50 1.082968
C27 H51 1.092449
C28 C29 1.389173
C28 C30 1.385812
C29 C31 1.387167
C29 H52 1.083479
C30 H53 1.082825
C30 C32 1.388774
C31 C33 1.389387
C31 H54 1.082346
C32 H55 1.082425
C32 C33 1.387582
C33 H56 1.082023

Solvation input

CPCM Dielectric -0.03697656Eh

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 -1560.11772778 Eh
Nuclear Repulsion 3441.46536402 Eh
Electronic Energy -5001.58309180 Eh
One Electron Energy -8972.66847114 Eh
Two Electron Energy 3971.08537934 Eh
Potential Energy -3113.75351033 Eh
Kinetic Energy 1553.63578255 Eh
Virial Ratio 2.00417211
Dispersion correction -0.036185665 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.90289 -20.85034 -0.94745
y -13.95311 12.84351 -1.10960
z 8.08131 -8.39263 -0.31133
μ [Debye] 3.79214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11772778 Eh
Final Single Point Energy -1560.15391344
CPCM Dielectric -0.03697656 Eh
Nuclear Repulsion 3441.46536402 Eh
Dispersion correction -0.036185665 Eh

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