GENERAL INFO

Title: Flucythrinate_CONF578_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459998
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 1.355955
F2 C27 1.344601
O3 C16 1.424573
O3 C13 1.341291
O4 C13 1.202944
O5 C27 1.361231
O5 C19 1.376399
O6 C23 1.365226
O6 C28 1.371326
N7 C24 1.150326
C8 H34 1.093751
C8 C10 1.519231
C8 C9 1.535494
C8 C13 1.510092
C9 C12 1.523372
C9 C11 1.525503
C9 H35 1.093495
C10 C14 1.392513
C10 C15 1.390337
C11 H36 1.092375
C11 H38 1.090441
C11 H37 1.091799
C12 H39 1.090584
C12 H41 1.090151
C12 H40 1.092206
C14 H42 1.082175
C14 C17 1.385018
C15 H43 1.083194
C15 C18 1.387224
C16 H44 1.092201
C16 C24 1.465163
C16 C20 1.511070
C17 H45 1.082417
C17 C19 1.387117
C18 H46 1.082077
C18 C19 1.386406
C20 C22 1.388067
C20 C21 1.390751
C21 C23 1.385998
C21 H47 1.083379
C22 H48 1.081988
C22 C25 1.388070
C23 C26 1.388871
C25 C26 1.384977
C25 H49 1.081590
C26 H50 1.082533
C27 H51 1.091797
C28 C29 1.389975
C28 C30 1.388254
C29 H52 1.082580
C29 C31 1.387790
C30 C32 1.387340
C30 H53 1.082145
C31 H54 1.082165
C31 C33 1.388648
C32 H55 1.082182
C32 C33 1.388187
C33 H56 1.081730

Solvation input

CPCM Dielectric -0.04575933Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.10456906 Eh
Nuclear Repulsion 3514.70545729 Eh
Electronic Energy -5074.81002635 Eh
One Electron Energy -9120.12744124 Eh
Two Electron Energy 4045.31741490 Eh
Potential Energy -3113.72406024 Eh
Kinetic Energy 1553.61949118 Eh
Virial Ratio 2.00417417
Dispersion correction -0.037424991 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.53735 -22.37754 -0.84018
y -6.92716 6.53980 -0.38736
z -20.10859 18.51233 -1.59626
μ [Debye] 4.68960

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10456906 Eh
Final Single Point Energy -1560.14199405
CPCM Dielectric -0.04575933 Eh
Nuclear Repulsion 3514.70545729 Eh
Dispersion correction -0.037424991 Eh

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