GENERAL INFO

Title: Flucythrinate_CONF61_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419177
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 1.352132
F2 C27 1.355074
O3 C16 1.429620
O3 C13 1.343951
O4 C13 1.202782
O5 C19 1.380757
O5 C27 1.356442
O6 C28 1.373433
O6 C23 1.367650
N7 C24 1.149960
C8 C10 1.518259
C8 H34 1.094600
C8 C13 1.508836
C8 C9 1.533186
C9 C12 1.523955
C9 H35 1.094264
C9 C11 1.524676
C10 C15 1.389708
C10 C14 1.390563
C11 H38 1.090685
C11 H36 1.092383
C11 H37 1.090253
C12 H41 1.092618
C12 H39 1.090241
C12 H40 1.090652
C14 H42 1.083206
C14 C17 1.387249
C15 H43 1.082820
C15 C18 1.384836
C16 C24 1.462049
C16 C20 1.509268
C16 H44 1.093885
C17 C19 1.388836
C17 H45 1.079398
C18 H46 1.082553
C18 C19 1.387929
C20 C22 1.391573
C20 C21 1.386603
C21 H47 1.082903
C21 C23 1.389970
C22 H48 1.083031
C22 C25 1.384519
C23 C26 1.386175
C25 H49 1.081559
C25 C26 1.387460
C26 H50 1.082014
C27 H51 1.088089
C28 C29 1.390031
C28 C30 1.387348
C29 C31 1.387898
C29 H52 1.083248
C30 H53 1.082880
C30 C32 1.387613
C31 C33 1.388824
C31 H54 1.082274
C32 H55 1.082131
C32 C33 1.388275
C33 H56 1.081722

Solvation input

CPCM Dielectric -0.04107917Eh

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 -1560.10410966 Eh
Nuclear Repulsion 3485.62731897 Eh
Electronic Energy -5045.73142863 Eh
One Electron Energy -9062.96321717 Eh
Two Electron Energy 4017.23178855 Eh
Potential Energy -3113.71635876 Eh
Kinetic Energy 1553.61224911 Eh
Virial Ratio 2.00417856
Dispersion correction -0.036578492 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.17581 -16.80456 -0.62875
y -8.90028 7.29865 -1.60162
z -23.35350 23.09146 -0.26204
μ [Debye] 4.42388

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10410966 Eh
Final Single Point Energy -1560.14068815
CPCM Dielectric -0.04107917 Eh
Nuclear Repulsion 3485.62731897 Eh
Dispersion correction -0.036578492 Eh

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