GENERAL INFO

Title: Flucythrinate_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419161
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 1.356960
F2 C27 1.341384
O3 C16 1.420913
O3 C13 1.342731
O4 C13 1.203127
O5 C19 1.372797
O5 C27 1.360486
O6 C28 1.372626
O6 C23 1.364629
N7 C24 1.149720
C8 C13 1.508493
C8 C10 1.516506
C8 H34 1.094027
C8 C9 1.535595
C9 C11 1.525031
C9 H35 1.094268
C9 C12 1.523641
C10 C15 1.394035
C10 C14 1.386844
C11 H37 1.091035
C11 H38 1.090768
C11 H36 1.092473
C12 H40 1.090275
C12 H39 1.092739
C12 H41 1.090630
C14 C17 1.390439
C14 H42 1.083001
C15 C18 1.381892
C15 H43 1.082787
C16 C20 1.512351
C16 C24 1.462847
C16 H44 1.094775
C17 H45 1.081578
C17 C19 1.386837
C18 C19 1.389113
C18 H46 1.082471
C20 C21 1.387871
C20 C22 1.386913
C21 H47 1.083454
C21 C23 1.386950
C22 C25 1.387357
C22 H48 1.082459
C23 C26 1.390500
C25 H49 1.081796
C25 C26 1.386788
C26 H50 1.082016
C27 H51 1.092145
C28 C30 1.387336
C28 C29 1.389157
C29 C31 1.387504
C29 H52 1.082627
C30 H53 1.082863
C30 C32 1.387939
C31 C33 1.388914
C31 H54 1.082201
C32 H55 1.082166
C32 C33 1.388079
C33 H56 1.081839

Solvation input

CPCM Dielectric -0.04405158Eh

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 -1560.10816128 Eh
Nuclear Repulsion 3477.89078390 Eh
Electronic Energy -5037.99894518 Eh
One Electron Energy -9047.17135916 Eh
Two Electron Energy 4009.17241397 Eh
Potential Energy -3113.73177534 Eh
Kinetic Energy 1553.62361406 Eh
Virial Ratio 2.00417382
Dispersion correction -0.036526560 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.30842 -21.40453 -0.09611
y -7.76486 7.60587 -0.15899
z -11.86545 10.86783 -0.99763
μ [Debye] 2.57936

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10816128 Eh
Final Single Point Energy -1560.14468784
CPCM Dielectric -0.04405158 Eh
Nuclear Repulsion 3477.8907839 Eh
Dispersion correction -0.036526560 Eh

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