GENERAL INFO

Title: Flucythrinate_CONF76_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460014
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 1.353512
F2 C27 1.354312
O3 C16 1.427052
O3 C13 1.344947
O4 C13 1.202765
O5 C19 1.380750
O5 C27 1.356047
O6 C28 1.375067
O6 C23 1.367731
N7 C24 1.150062
C8 C13 1.508209
C8 H34 1.094185
C8 C10 1.518824
C8 C9 1.533859
C9 C12 1.523654
C9 C11 1.525262
C9 H35 1.094112
C10 C15 1.390128
C10 C14 1.390561
C11 H37 1.092439
C11 H36 1.090789
C11 H38 1.090432
C12 H41 1.092666
C12 H39 1.090340
C12 H40 1.090753
C14 H42 1.082989
C14 C17 1.387721
C15 H43 1.082837
C15 C18 1.384620
C16 C24 1.461929
C16 C20 1.509607
C16 H44 1.094009
C17 C19 1.388899
C17 H45 1.079385
C18 C19 1.387970
C18 H46 1.082454
C20 C22 1.391416
C20 C21 1.385862
C21 H47 1.083065
C21 C23 1.388930
C22 H48 1.083160
C22 C25 1.384600
C23 C26 1.387946
C25 C26 1.387959
C25 H49 1.081687
C26 H50 1.081927
C27 H51 1.087645
C28 C29 1.386645
C28 C30 1.389086
C29 H52 1.082706
C29 C31 1.388186
C30 C32 1.387123
C30 H53 1.082933
C31 C33 1.388101
C31 H54 1.082192
C32 C33 1.389262
C32 H55 1.082263
C33 H56 1.081760

Solvation input

CPCM Dielectric -0.04136811Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.10494914 Eh
Nuclear Repulsion 3469.65921542 Eh
Electronic Energy -5029.76416456 Eh
One Electron Energy -9031.02062485 Eh
Two Electron Energy 4001.25646029 Eh
Potential Energy -3113.71275842 Eh
Kinetic Energy 1553.60780928 Eh
Virial Ratio 2.00418197
Dispersion correction -0.036228125 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.98540 -16.40079 -1.41539
y -12.25034 10.43132 -1.81902
z -13.74295 13.79821 0.05526
μ [Debye] 5.86006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10494914 Eh
Final Single Point Energy -1560.14117726
CPCM Dielectric -0.04136811 Eh
Nuclear Repulsion 3469.65921542 Eh
Dispersion correction -0.036228125 Eh

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