GENERAL INFO

Title: Flucythrinate_CONF757_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419167
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 1.356557
F2 C27 1.343093
O3 C16 1.428520
O3 C13 1.343514
O4 C13 1.203261
O5 C27 1.362050
O5 C19 1.375783
O6 C23 1.366166
O6 C28 1.374834
N7 C24 1.150083
C8 C10 1.518277
C8 H34 1.094364
C8 C13 1.507929
C8 C9 1.532697
C9 C12 1.523219
C9 C11 1.524766
C9 H35 1.094127
C10 C15 1.390671
C10 C14 1.390851
C11 H37 1.092303
C11 H36 1.090647
C11 H38 1.090405
C12 H40 1.090250
C12 H39 1.092462
C12 H41 1.090707
C14 C17 1.385334
C14 H42 1.082890
C15 C18 1.387103
C15 H43 1.082734
C16 C24 1.461300
C16 C20 1.508766
C16 H44 1.093723
C17 H45 1.082494
C17 C19 1.387270
C18 C19 1.387960
C18 H46 1.081352
C20 C22 1.391302
C20 C21 1.387108
C21 C23 1.390597
C21 H47 1.082890
C22 H48 1.082861
C22 C25 1.384726
C23 C26 1.387186
C25 H49 1.081623
C25 C26 1.386734
C26 H50 1.082361
C27 H51 1.092072
C28 C30 1.388697
C28 C29 1.385937
C29 C31 1.388177
C29 H52 1.082344
C30 H53 1.082662
C30 C32 1.387314
C31 H54 1.081797
C31 C33 1.387470
C32 H55 1.081829
C32 C33 1.388914
C33 H56 1.081662

Solvation input

CPCM Dielectric -0.04218863Eh

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 -1560.10586104 Eh
Nuclear Repulsion 3412.03409255 Eh
Electronic Energy -4972.13995360 Eh
One Electron Energy -8915.42946624 Eh
Two Electron Energy 3943.28951264 Eh
Potential Energy -3113.72908241 Eh
Kinetic Energy 1553.62322137 Eh
Virial Ratio 2.00417259
Dispersion correction -0.034605184 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.99262 -21.05340 -0.06078
y -3.92806 2.48680 -1.44125
z -23.40076 22.05898 -1.34177
μ [Debye] 5.00757

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10586104 Eh
Final Single Point Energy -1560.14046623
CPCM Dielectric -0.04218863 Eh
Nuclear Repulsion 3412.03409255 Eh
Dispersion correction -0.034605184 Eh

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