GENERAL INFO

Title: Flucythrinate_CONF355_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459982
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 1.342550
F2 C27 1.354574
O3 C13 1.344005
O3 C16 1.429542
O4 C13 1.202677
O5 C19 1.375803
O5 C27 1.361584
O6 C28 1.375334
O6 C23 1.367832
N7 C24 1.149872
C8 H34 1.094117
C8 C13 1.510019
C8 C10 1.518058
C8 C9 1.531547
C9 H35 1.093813
C9 C11 1.524992
C9 C12 1.523741
C10 C15 1.390509
C10 C14 1.390703
C11 H37 1.090537
C11 H38 1.092252
C11 H36 1.090643
C12 H40 1.092525
C12 H41 1.090235
C12 H39 1.090727
C14 H42 1.082594
C14 C17 1.383855
C15 H43 1.082694
C15 C18 1.387579
C16 H44 1.093700
C16 C24 1.461186
C16 C20 1.507769
C17 C19 1.386133
C17 H45 1.082098
C18 H46 1.081944
C18 C19 1.387843
C20 C22 1.390049
C20 C21 1.388555
C21 H47 1.083172
C21 C23 1.387673
C22 H48 1.083046
C22 C25 1.386182
C23 C26 1.388723
C25 H49 1.081562
C25 C26 1.387014
C26 H50 1.082923
C27 H51 1.091712
C28 C29 1.389201
C28 C30 1.387081
C29 C31 1.387263
C29 H52 1.083226
C30 H53 1.082753
C30 C32 1.388217
C31 H54 1.081937
C31 C33 1.389577
C32 C33 1.387651
C32 H55 1.082287
C33 H56 1.081555

Solvation input

CPCM Dielectric -0.04272033Eh

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 -1560.10621307 Eh
Nuclear Repulsion 3453.45341038 Eh
Electronic Energy -5013.55962345 Eh
One Electron Energy -8997.27921690 Eh
Two Electron Energy 3983.71959345 Eh
Potential Energy -3113.72847348 Eh
Kinetic Energy 1553.62226041 Eh
Virial Ratio 2.00417344
Dispersion correction -0.036063441 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.84314 -21.54409 -0.70095
y -8.09582 7.64783 -0.44799
z -7.27047 7.04272 -0.22776
μ [Debye] 2.19230

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10621307 Eh
Final Single Point Energy -1560.14227651
CPCM Dielectric -0.04272033 Eh
Nuclear Repulsion 3453.45341038 Eh
Dispersion correction -0.036063441 Eh

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