GENERAL INFO

Title: Flucythrinate_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419238
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 1.351635
F2 C27 1.356647
O3 C16 1.418932
O3 C13 1.341907
O4 C13 1.200925
O5 C19 1.380502
O5 C27 1.352104
O6 C23 1.364006
O6 C28 1.365678
N7 C24 1.148401
C8 C10 1.517356
C8 H34 1.093994
C8 C9 1.535802
C8 C13 1.509559
C9 C11 1.525412
C9 H35 1.094226
C9 C12 1.523736
C10 C14 1.389881
C10 C15 1.392254
C11 H37 1.090906
C11 H38 1.090913
C11 H36 1.092640
C12 H40 1.090555
C12 H39 1.092906
C12 H41 1.091072
C14 C17 1.386857
C14 H42 1.083237
C15 C18 1.386064
C15 H43 1.082898
C16 C24 1.464254
C16 H44 1.094962
C16 C20 1.513232
C17 H45 1.082682
C17 C19 1.384668
C18 H46 1.080322
C18 C19 1.388326
C20 C22 1.386902
C20 C21 1.388835
C21 H47 1.083070
C21 C23 1.385950
C22 C25 1.387859
C22 H48 1.082764
C23 C26 1.390048
C25 H49 1.081964
C25 C26 1.385911
C26 H50 1.082648
C27 H51 1.088284
C28 C29 1.389781
C28 C30 1.389538
C29 H52 1.083068
C29 C31 1.385741
C30 H53 1.082042
C30 C32 1.388497
C31 C33 1.388771
C31 H54 1.082513
C32 C33 1.387386
C32 H55 1.082258
C33 H56 1.081958

Solvation input

CPCM Dielectric -0.03641005Eh

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 -1560.11820797 Eh
Nuclear Repulsion 3483.12618984 Eh
Electronic Energy -5043.24439782 Eh
One Electron Energy -9058.34187225 Eh
Two Electron Energy 4015.09747443 Eh
Potential Energy -3113.77495453 Eh
Kinetic Energy 1553.65674656 Eh
Virial Ratio 2.00415887
Dispersion correction -0.036355257 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.75451 -17.70615 -0.95164
y -7.70414 7.05502 -0.64912
z -3.57190 2.72344 -0.84846
μ [Debye] 3.63651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11820797 Eh
Final Single Point Energy -1560.15456323
CPCM Dielectric -0.03641005 Eh
Nuclear Repulsion 3483.12618984 Eh
Dispersion correction -0.036355257 Eh

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