GENERAL INFO

Title: Flucythrinate_CONF187_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419220
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 1.354434
F2 C27 1.341263
O3 C13 1.343908
O3 C16 1.426600
O4 C13 1.202812
O5 C19 1.372376
O5 C27 1.361277
O6 C23 1.364318
O6 C28 1.372068
N7 C24 1.150085
C8 H34 1.094595
C8 C9 1.533003
C8 C10 1.518023
C8 C13 1.507752
C9 C12 1.523792
C9 H35 1.094228
C9 C11 1.525532
C10 C14 1.390479
C10 C15 1.390865
C11 H38 1.092485
C11 H36 1.090519
C11 H37 1.090837
C12 H41 1.092605
C12 H40 1.090626
C12 H39 1.090264
C14 H42 1.083075
C14 C17 1.388050
C15 H43 1.082786
C15 C18 1.384028
C16 C20 1.509521
C16 C24 1.462571
C16 H44 1.094007
C17 C19 1.388226
C17 H45 1.081381
C18 C19 1.387928
C18 H46 1.082484
C20 C22 1.386406
C20 C21 1.391992
C21 C23 1.386222
C21 H47 1.083890
C22 C25 1.388652
C22 H48 1.082011
C23 C26 1.390963
C25 H49 1.081607
C25 C26 1.384030
C26 H50 1.082522
C27 H51 1.091809
C28 C29 1.390441
C28 C30 1.387809
C29 H52 1.082671
C29 C31 1.387929
C30 C32 1.387706
C30 H53 1.082372
C31 H54 1.082506
C31 C33 1.388883
C32 C33 1.388299
C32 H55 1.082187
C33 H56 1.081882

Solvation input

CPCM Dielectric -0.04297646Eh

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 -1560.10662923 Eh
Nuclear Repulsion 3520.24050291 Eh
Electronic Energy -5080.34713215 Eh
One Electron Energy -9132.52863215 Eh
Two Electron Energy 4052.18150000 Eh
Potential Energy -3113.72597158 Eh
Kinetic Energy 1553.61934234 Eh
Virial Ratio 2.00417560
Dispersion correction -0.037272313 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.35980 -23.69593 0.66387
y -12.99600 11.33810 -1.65790
z 11.20869 -11.89943 -0.69074
μ [Debye] 4.86705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10662923 Eh
Final Single Point Energy -1560.14390155
CPCM Dielectric -0.04297646 Eh
Nuclear Repulsion 3520.24050291 Eh
Dispersion correction -0.037272313 Eh

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