GENERAL INFO

Title: Flucythrinate_CONF600_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419178
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 1.341558
F2 C27 1.358368
O3 C13 1.345363
O3 C16 1.427846
O4 C13 1.202329
O5 C19 1.380983
O5 C27 1.361358
O6 C28 1.370516
O6 C23 1.366625
N7 C24 1.150050
C8 C10 1.517686
C8 C13 1.507976
C8 H34 1.094192
C8 C9 1.533740
C9 C12 1.523926
C9 H35 1.094138
C9 C11 1.524841
C10 C14 1.393672
C10 C15 1.388718
C11 H37 1.092289
C11 H38 1.090657
C11 H36 1.090675
C12 H41 1.092542
C12 H39 1.090113
C12 H40 1.090672
C14 H42 1.082836
C14 C17 1.384473
C15 H43 1.082650
C15 C18 1.388051
C16 C20 1.509329
C16 C24 1.461852
C16 H44 1.093965
C17 H45 1.082242
C17 C19 1.385853
C18 H46 1.081570
C18 C19 1.385267
C20 C22 1.386630
C20 C21 1.391237
C21 H47 1.084079
C21 C23 1.384248
C22 H48 1.082080
C22 C25 1.389141
C23 C26 1.391406
C25 H49 1.081518
C25 C26 1.384686
C26 H50 1.082377
C27 H51 1.091876
C28 C29 1.389251
C28 C30 1.388245
C29 H52 1.082364
C29 C31 1.388233
C30 H53 1.081631
C30 C32 1.386768
C31 C33 1.387912
C31 H54 1.081926
C32 C33 1.388163
C32 H55 1.081972
C33 H56 1.081596

Solvation input

CPCM Dielectric -0.04242627Eh

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 -1560.10538752 Eh
Nuclear Repulsion 3460.05933523 Eh
Electronic Energy -5020.16472275 Eh
One Electron Energy -9012.03033969 Eh
Two Electron Energy 3991.86561694 Eh
Potential Energy -3113.74344587 Eh
Kinetic Energy 1553.63805834 Eh
Virial Ratio 2.00416270
Dispersion correction -0.036128977 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.30527 -22.04740 0.25788
y -7.81645 6.36255 -1.45391
z -4.52840 3.20921 -1.31919
μ [Debye] 5.03289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10538752 Eh
Final Single Point Energy -1560.1415165
CPCM Dielectric -0.04242627 Eh
Nuclear Repulsion 3460.05933523 Eh
Dispersion correction -0.036128977 Eh

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