GENERAL INFO

Title: Flucythrinate_CONF682_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419245
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 1.355428
F2 C27 1.340873
O3 C16 1.425750
O3 C13 1.342492
O4 C13 1.201478
O5 C19 1.370455
O5 C27 1.357357
O6 C28 1.368139
O6 C23 1.360404
N7 C24 1.148299
C8 H34 1.094194
C8 C13 1.509519
C8 C10 1.517602
C8 C9 1.535545
C9 H35 1.094379
C9 C11 1.525474
C9 C12 1.524208
C10 C14 1.390180
C10 C15 1.391159
C11 H36 1.092630
C11 H37 1.090824
C11 H38 1.091168
C12 H39 1.091065
C12 H40 1.092912
C12 H41 1.090425
C14 H42 1.083012
C14 C17 1.387788
C15 C18 1.384256
C15 H43 1.083044
C16 C24 1.462912
C16 C20 1.508393
C16 H44 1.093797
C17 H45 1.081471
C17 C19 1.388374
C18 C19 1.387931
C18 H46 1.082683
C20 C21 1.389269
C20 C22 1.387510
C21 H47 1.084519
C21 C23 1.387071
C22 H48 1.082317
C22 C25 1.387843
C23 C26 1.391684
C25 H49 1.081959
C25 C26 1.385781
C26 H50 1.082228
C27 H51 1.093282
C28 C30 1.388700
C28 C29 1.388105
C29 H52 1.082998
C29 C31 1.386977
C30 H53 1.081448
C30 C32 1.387919
C31 C33 1.388225
C31 H54 1.082480
C32 H55 1.082341
C32 C33 1.388323
C33 H56 1.082039

Solvation input

CPCM Dielectric -0.03607925Eh

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 -1560.12013038 Eh
Nuclear Repulsion 3414.72229566 Eh
Electronic Energy -4974.84242605 Eh
One Electron Energy -8920.63513948 Eh
Two Electron Energy 3945.79271343 Eh
Potential Energy -3113.75607086 Eh
Kinetic Energy 1553.63594048 Eh
Virial Ratio 2.00417356
Dispersion correction -0.033667506 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.22955 -20.67886 -0.44931
y -12.69691 10.78388 -1.91303
z 3.15999 -4.43073 -1.27074
μ [Debye] 5.94820

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12013038 Eh
Final Single Point Energy -1560.15379789
CPCM Dielectric -0.03607925 Eh
Nuclear Repulsion 3414.72229566 Eh
Dispersion correction -0.033667506 Eh

Report data Creative Commons License
This HTML file Creative Commons License