GENERAL INFO

Title: Flucythrinate_CONF93_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419228
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 1.358673
F2 C27 1.350741
O3 C13 1.343044
O3 C16 1.427676
O4 C13 1.200955
O5 C19 1.381970
O5 C27 1.353662
O6 C28 1.367726
O6 C23 1.363587
N7 C24 1.148472
C8 C10 1.517984
C8 C13 1.509401
C8 H34 1.094588
C8 C9 1.533998
C9 C12 1.524245
C9 H35 1.094206
C9 C11 1.525229
C10 C15 1.392935
C10 C14 1.389103
C11 H36 1.092715
C11 H37 1.090852
C11 H38 1.091206
C12 H39 1.093081
C12 H40 1.090642
C12 H41 1.091426
C14 H42 1.083109
C14 C17 1.388205
C15 H43 1.083069
C15 C18 1.384375
C16 H44 1.094286
C16 C24 1.463461
C16 C20 1.509332
C17 H45 1.080820
C17 C19 1.385927
C18 H46 1.082558
C18 C19 1.385776
C20 C22 1.386984
C20 C21 1.391564
C21 H47 1.084330
C21 C23 1.384957
C22 H48 1.082327
C22 C25 1.388685
C23 C26 1.391947
C25 H49 1.081994
C25 C26 1.384431
C26 H50 1.082647
C27 H51 1.088771
C28 C29 1.390113
C28 C30 1.388510
C29 H52 1.082669
C29 C31 1.387981
C30 H53 1.082118
C30 C32 1.386903
C31 C33 1.387779
C31 H54 1.082423
C32 C33 1.388128
C32 H55 1.082368
C33 H56 1.082085

Solvation input

CPCM Dielectric -0.03554180Eh

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 -1560.11696729 Eh
Nuclear Repulsion 3465.25568509 Eh
Electronic Energy -5025.37265238 Eh
One Electron Energy -9022.62377830 Eh
Two Electron Energy 3997.25112593 Eh
Potential Energy -3113.76122779 Eh
Kinetic Energy 1553.64426051 Eh
Virial Ratio 2.00416614
Dispersion correction -0.036031334 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.41504 -19.20371 -0.78867
y -4.68894 4.10854 -0.58040
z -7.39996 5.66002 -1.73994
μ [Debye] 5.07486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11696729 Eh
Final Single Point Energy -1560.15299862
CPCM Dielectric -0.0355418 Eh
Nuclear Repulsion 3465.25568509 Eh
Dispersion correction -0.036031334 Eh

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