GENERAL INFO

Title: Flucythrinate_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419289
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 1.358049
F2 C27 1.349892
O3 C16 1.421051
O3 C13 1.340486
O4 C13 1.201455
O5 C19 1.380265
O5 C27 1.353075
O6 C28 1.369705
O6 C23 1.360792
N7 C24 1.148366
C8 H34 1.094564
C8 C9 1.537757
C8 C10 1.516074
C8 C13 1.509195
C9 C12 1.524476
C9 H35 1.094376
C9 C11 1.525564
C10 C15 1.392899
C10 C14 1.389359
C11 H37 1.092561
C11 H38 1.090456
C11 H36 1.090821
C12 H40 1.092762
C12 H41 1.090219
C12 H39 1.090834
C14 C17 1.387854
C14 H42 1.083128
C15 H43 1.082910
C15 C18 1.384066
C16 C20 1.511750
C16 H44 1.094737
C16 C24 1.464133
C17 H45 1.080596
C17 C19 1.387210
C18 H46 1.082782
C18 C19 1.387183
C20 C21 1.391050
C20 C22 1.385649
C21 H47 1.083262
C21 C23 1.387995
C22 H48 1.082578
C22 C25 1.388417
C23 C26 1.391261
C25 H49 1.081902
C25 C26 1.383742
C26 H50 1.082909
C27 H51 1.088676
C28 C30 1.387337
C28 C29 1.389992
C29 H52 1.083012
C29 C31 1.387443
C30 C32 1.387430
C30 H53 1.082249
C31 H54 1.082520
C31 C33 1.388879
C32 C33 1.387899
C32 H55 1.082353
C33 H56 1.082037

Solvation input

CPCM Dielectric -0.03474819Eh

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 -1560.11838289 Eh
Nuclear Repulsion 3462.44984029 Eh
Electronic Energy -5022.56822318 Eh
One Electron Energy -9016.88977105 Eh
Two Electron Energy 3994.32154787 Eh
Potential Energy -3113.76024264 Eh
Kinetic Energy 1553.64185975 Eh
Virial Ratio 2.00416861
Dispersion correction -0.034969739 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.54116 -21.70542 -0.16426
y -6.43008 5.51613 -0.91395
z 2.13880 -3.05214 -0.91335
μ [Debye] 3.31068

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11838289 Eh
Final Single Point Energy -1560.15335263
CPCM Dielectric -0.03474819 Eh
Nuclear Repulsion 3462.44984029 Eh
Dispersion correction -0.034969739 Eh

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