GENERAL INFO

Title: Flucythrinate_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412347
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 1.352693
F2 C27 1.354975
O3 C16 1.425881
O3 C13 1.342563
O4 C13 1.202877
O5 C27 1.359603
O5 C19 1.388943
O6 C28 1.373920
O6 C23 1.366723
N7 C24 1.149915
C8 H34 1.094240
C8 C9 1.534257
C8 C10 1.518215
C8 C13 1.507183
C9 C12 1.524111
C9 H35 1.094196
C9 C11 1.525095
C10 C15 1.392808
C10 C14 1.389877
C11 H38 1.092287
C11 H36 1.090371
C11 H37 1.090672
C12 H40 1.092591
C12 H41 1.090183
C12 H39 1.090615
C14 C17 1.387375
C14 H42 1.082756
C15 H43 1.082715
C15 C18 1.385726
C16 C20 1.510018
C16 H44 1.094070
C16 C24 1.462526
C17 H45 1.082061
C17 C19 1.384442
C18 H46 1.081680
C18 C19 1.385399
C20 C21 1.390772
C20 C22 1.386435
C21 H47 1.084060
C21 C23 1.386295
C22 H48 1.082092
C22 C25 1.388385
C23 C26 1.389546
C25 H49 1.081555
C25 C26 1.384983
C26 H50 1.082409
C27 H51 1.087392
C28 C30 1.387000
C28 C29 1.390156
C29 C31 1.387407
C29 H52 1.082726
C30 C32 1.388028
C30 H53 1.082178
C31 H54 1.082133
C31 C33 1.388938
C32 C33 1.387785
C32 H55 1.082014
C33 H56 1.081752

Solvation input

CPCM Dielectric -0.04197090Eh

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 -1560.10599089 Eh
Nuclear Repulsion 3490.85794230 Eh
Electronic Energy -5050.96393319 Eh
One Electron Energy -9074.10180882 Eh
Two Electron Energy 4023.13787564 Eh
Potential Energy -3113.74169259 Eh
Kinetic Energy 1553.63570171 Eh
Virial Ratio 2.00416461
Dispersion correction -0.036186312 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.30426 -19.59525 -0.29099
y -5.13993 4.52861 -0.61131
z 8.66186 -9.14921 -0.48735
μ [Debye] 2.12036

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10599089 Eh
Final Single Point Energy -1560.1421772
CPCM Dielectric -0.0419709 Eh
Nuclear Repulsion 3490.8579423 Eh
Dispersion correction -0.036186312 Eh

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