GENERAL INFO

Title: Flucythrinate_CONF223_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459896
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 1.356932
F2 C27 1.342395
O3 C16 1.417343
O3 C13 1.343834
O4 C13 1.200365
O5 C19 1.372664
O5 C27 1.356950
O6 C28 1.365257
O6 C23 1.361462
N7 C24 1.148506
C8 H34 1.093735
C8 C10 1.518052
C8 C9 1.536568
C8 C13 1.510973
C9 C11 1.525254
C9 H35 1.094249
C9 C12 1.523856
C10 C15 1.390621
C10 C14 1.391546
C11 H36 1.091317
C11 H37 1.091051
C11 H38 1.092690
C12 H41 1.091012
C12 H39 1.092898
C12 H40 1.090472
C14 C17 1.385414
C14 H42 1.083292
C15 H43 1.082700
C15 C18 1.387179
C16 C24 1.464217
C16 H44 1.094946
C16 C20 1.515252
C17 H45 1.082654
C17 C19 1.386938
C18 H46 1.081466
C18 C19 1.388491
C20 C22 1.388437
C20 C21 1.386352
C21 H47 1.081775
C21 C23 1.387699
C22 H48 1.082919
C22 C25 1.387023
C23 C26 1.389165
C25 C26 1.387417
C25 H49 1.081976
C26 H50 1.082266
C27 H51 1.093349
C28 C30 1.390003
C28 C29 1.389095
C29 H52 1.082105
C29 C31 1.388891
C30 H53 1.083093
C30 C32 1.385430
C31 H54 1.082125
C31 C33 1.386960
C32 C33 1.388752
C32 H55 1.082518
C33 H56 1.081987

Solvation input

CPCM Dielectric -0.03789508Eh

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 -1560.11860484 Eh
Nuclear Repulsion 3462.96166007 Eh
Electronic Energy -5023.08026491 Eh
One Electron Energy -9017.69088455 Eh
Two Electron Energy 3994.61061964 Eh
Potential Energy -3113.75630358 Eh
Kinetic Energy 1553.63769874 Eh
Virial Ratio 2.00417144
Dispersion correction -0.035554914 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.32668 -20.63409 -0.30741
y -11.16065 9.70955 -1.45109
z 0.06651 -1.05210 -0.98559
μ [Debye] 4.52666

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11860484 Eh
Final Single Point Energy -1560.15415976
CPCM Dielectric -0.03789508 Eh
Nuclear Repulsion 3462.96166007 Eh
Dispersion correction -0.035554914 Eh

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