GENERAL INFO

Title: Flucythrinate_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419231
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 1.356680
F2 C27 1.340935
O3 C16 1.419723
O3 C13 1.342598
O4 C13 1.201210
O5 C19 1.369100
O5 C27 1.357431
O6 C23 1.360738
O6 C28 1.368628
N7 C24 1.148733
C8 C13 1.509070
C8 C10 1.517025
C8 H34 1.094108
C8 C9 1.536424
C9 C11 1.525083
C9 H35 1.094359
C9 C12 1.524140
C10 C14 1.394063
C10 C15 1.387033
C11 H38 1.091158
C11 H36 1.091090
C11 H37 1.092667
C12 H40 1.090371
C12 H39 1.092945
C12 H41 1.091027
C14 C17 1.382231
C14 H42 1.082843
C15 C18 1.390277
C15 H43 1.083218
C16 C20 1.512564
C16 C24 1.464259
C16 H44 1.094882
C17 C19 1.389793
C17 H45 1.082653
C18 H46 1.081619
C18 C19 1.387165
C20 C21 1.387422
C20 C22 1.387172
C21 H47 1.083155
C21 C23 1.387427
C22 C25 1.387079
C22 H48 1.082593
C23 C26 1.390746
C25 H49 1.082062
C25 C26 1.386699
C26 H50 1.082105
C27 H51 1.092759
C28 C30 1.387681
C28 C29 1.389488
C29 C31 1.387256
C29 H52 1.082531
C30 H53 1.083024
C30 C32 1.387701
C31 C33 1.388494
C31 H54 1.082378
C32 H55 1.082337
C32 C33 1.387660
C33 H56 1.081956

Solvation input

CPCM Dielectric -0.03726641Eh

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 -1560.12046338 Eh
Nuclear Repulsion 3470.78061227 Eh
Electronic Energy -5030.90107566 Eh
One Electron Energy -9032.77040049 Eh
Two Electron Energy 4001.86932483 Eh
Potential Energy -3113.76271795 Eh
Kinetic Energy 1553.64225457 Eh
Virial Ratio 2.00416969
Dispersion correction -0.036276792 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.15989 -21.41237 -0.25248
y -7.77677 7.58531 -0.19146
z -10.05660 9.12339 -0.93321
μ [Debye] 2.50504

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12046338 Eh
Final Single Point Energy -1560.15674017
CPCM Dielectric -0.03726641 Eh
Nuclear Repulsion 3470.78061227 Eh
Dispersion correction -0.036276792 Eh

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