GENERAL INFO

Title: Flucythrinate_CONF326_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459979
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.342512
F2 C27 1.356037
O3 C13 1.342583
O3 C16 1.422980
O4 C13 1.202358
O5 C27 1.362392
O5 C19 1.378342
O6 C28 1.375275
O6 C23 1.363814
N7 C24 1.149939
C8 C13 1.510165
C8 C10 1.515345
C8 H34 1.095393
C8 C9 1.537150
C9 H35 1.094368
C9 C12 1.524574
C9 C11 1.525364
C10 C14 1.390292
C10 C15 1.390573
C11 H38 1.090771
C11 H36 1.092315
C11 H37 1.089687
C12 H40 1.089758
C12 H41 1.090738
C12 H39 1.092588
C14 H42 1.082892
C14 C17 1.385055
C15 C18 1.388353
C15 H43 1.083408
C16 C20 1.511392
C16 C24 1.463138
C16 H44 1.094856
C17 H45 1.082397
C17 C19 1.386886
C18 H46 1.081611
C18 C19 1.388176
C20 C22 1.387162
C20 C21 1.388198
C21 C23 1.387875
C21 H47 1.084051
C22 C25 1.386571
C22 H48 1.082213
C23 C26 1.390602
C25 H49 1.081683
C25 C26 1.386519
C26 H50 1.081994
C27 H51 1.091308
C28 C29 1.385421
C28 C30 1.388452
C29 C31 1.389136
C29 H52 1.082889
C30 H53 1.082997
C30 C32 1.386827
C31 C33 1.387533
C31 H54 1.081939
C32 H55 1.082006
C32 C33 1.389500
C33 H56 1.081700

Solvation input

CPCM Dielectric -0.04279227Eh

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 -1560.10663052 Eh
Nuclear Repulsion 3408.52577792 Eh
Electronic Energy -4968.63240843 Eh
One Electron Energy -8908.05978093 Eh
Two Electron Energy 3939.42737249 Eh
Potential Energy -3113.72363745 Eh
Kinetic Energy 1553.61700693 Eh
Virial Ratio 2.00417711
Dispersion correction -0.033967124 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.51706 -22.17034 0.34672
y -4.12736 4.54833 0.42097
z -13.76439 12.21075 -1.55364
μ [Debye] 4.18527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10663052 Eh
Final Single Point Energy -1560.14059764
CPCM Dielectric -0.04279227 Eh
Nuclear Repulsion 3408.52577792 Eh
Dispersion correction -0.033967124 Eh

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