GENERAL INFO

Title: Flucythrinate_CONF124_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412482
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 1.342188
F2 C27 1.355838
O3 C16 1.419369
O3 C13 1.342410
O4 C13 1.201096
O5 C19 1.370090
O5 C27 1.356786
O6 C28 1.366578
O6 C23 1.362080
N7 C24 1.148497
C8 C10 1.516742
C8 H34 1.094218
C8 C9 1.536246
C8 C13 1.510109
C9 C11 1.525501
C9 H35 1.094323
C9 C12 1.523790
C10 C15 1.394340
C10 C14 1.387201
C11 H38 1.091197
C11 H36 1.091076
C11 H37 1.092747
C12 H40 1.090411
C12 H39 1.092990
C12 H41 1.090973
C14 C17 1.389918
C14 H42 1.083184
C15 C18 1.382691
C15 H43 1.083029
C16 C20 1.513236
C16 C24 1.464401
C16 H44 1.094994
C17 H45 1.081730
C17 C19 1.386684
C18 C19 1.389356
C18 H46 1.082471
C20 C21 1.388241
C20 C22 1.387027
C21 H47 1.083213
C21 C23 1.386599
C22 C25 1.387571
C22 H48 1.082751
C23 C26 1.390237
C25 H49 1.082024
C25 C26 1.386142
C26 H50 1.082469
C27 H51 1.093281
C28 C29 1.388618
C28 C30 1.389519
C29 H52 1.082875
C29 C31 1.386052
C30 H53 1.082168
C30 C32 1.388104
C31 C33 1.388382
C31 H54 1.082401
C32 C33 1.387747
C32 H55 1.082504
C33 H56 1.082050

Solvation input

CPCM Dielectric -0.03877250Eh

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 -1560.12019215 Eh
Nuclear Repulsion 3483.40983093 Eh
Electronic Energy -5043.53002308 Eh
One Electron Energy -9058.79681768 Eh
Two Electron Energy 4015.26679460 Eh
Potential Energy -3113.76556161 Eh
Kinetic Energy 1553.64536946 Eh
Virial Ratio 2.00416750
Dispersion correction -0.036342046 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.38195 -21.35334 0.02861
y -10.93973 9.54905 -1.39068
z -13.05293 11.72595 -1.32699
μ [Debye] 4.88641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12019215 Eh
Final Single Point Energy -1560.15653419
CPCM Dielectric -0.0387725 Eh
Nuclear Repulsion 3483.40983093 Eh
Dispersion correction -0.036342046 Eh

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