GENERAL INFO

Title: Flucythrinate_CONF580_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419254
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 1.356391
F2 C27 1.341061
O3 C16 1.428731
O3 C13 1.342031
O4 C13 1.201503
O5 C19 1.370272
O5 C27 1.357690
O6 C28 1.366257
O6 C23 1.363875
N7 C24 1.148686
C8 C10 1.518440
C8 H34 1.094403
C8 C13 1.511202
C8 C9 1.533688
C9 C12 1.523723
C9 C11 1.525117
C9 H35 1.094204
C10 C14 1.391178
C10 C15 1.390305
C11 H37 1.092746
C11 H36 1.091044
C11 H38 1.090875
C12 H40 1.090615
C12 H39 1.092934
C12 H41 1.091151
C14 C17 1.384302
C14 H42 1.083162
C15 H43 1.083049
C15 C18 1.387194
C16 C24 1.463031
C16 C20 1.509791
C16 H44 1.093867
C17 H45 1.082782
C17 C19 1.387865
C18 C19 1.388677
C18 H46 1.081505
C20 C22 1.391883
C20 C21 1.386977
C21 H47 1.083391
C21 C23 1.390807
C22 H48 1.083174
C22 C25 1.383935
C23 C26 1.386240
C25 H49 1.081993
C25 C26 1.387542
C26 H50 1.082346
C27 H51 1.092785
C28 C29 1.389062
C28 C30 1.390362
C29 H52 1.083507
C29 C31 1.386447
C30 C32 1.388290
C30 H53 1.083235
C31 H54 1.082672
C31 C33 1.389039
C32 C33 1.388180
C32 H55 1.082990
C33 H56 1.082008

Solvation input

CPCM Dielectric -0.03727057Eh

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 -1560.11773741 Eh
Nuclear Repulsion 3475.12632913 Eh
Electronic Energy -5035.24406654 Eh
One Electron Energy -9041.20333256 Eh
Two Electron Energy 4005.95926602 Eh
Potential Energy -3113.75089565 Eh
Kinetic Energy 1553.63315824 Eh
Virial Ratio 2.00417382
Dispersion correction -0.036176645 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.07685 -19.43571 -0.35885
y -10.27535 8.28805 -1.98730
z -25.83690 24.43276 -1.40414
μ [Debye] 6.25186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11773741 Eh
Final Single Point Energy -1560.15391405
CPCM Dielectric -0.03727057 Eh
Nuclear Repulsion 3475.12632913 Eh
Dispersion correction -0.036176645 Eh

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