GENERAL INFO

Title: Flucythrinate_CONF867_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419160
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 1.355344
F2 C27 1.342200
O3 C13 1.344382
O3 C16 1.428956
O4 C13 1.202428
O5 C19 1.375484
O5 C27 1.361774
O6 C23 1.367965
O6 C28 1.375275
N7 C24 1.149932
C8 C13 1.509347
C8 H34 1.094188
C8 C9 1.532175
C8 C10 1.518426
C9 H35 1.093899
C9 C12 1.523505
C9 C11 1.525141
C10 C14 1.393875
C10 C15 1.388053
C11 H36 1.090628
C11 H38 1.092338
C11 H37 1.090615
C12 H41 1.092542
C12 H40 1.090655
C12 H39 1.090235
C14 H42 1.082700
C14 C17 1.382708
C15 C18 1.389125
C15 H43 1.082846
C16 H44 1.093532
C16 C20 1.507843
C16 C24 1.461063
C17 C19 1.387875
C17 H45 1.082309
C18 H46 1.081854
C18 C19 1.386801
C20 C21 1.387684
C20 C22 1.390762
C21 H47 1.083843
C21 C23 1.387245
C22 H48 1.082442
C22 C25 1.386218
C23 C26 1.389206
C25 C26 1.386929
C25 H49 1.081708
C26 H50 1.082524
C27 H51 1.091756
C28 C30 1.386421
C28 C29 1.388695
C29 C31 1.387514
C29 H52 1.082950
C30 C32 1.388318
C30 H53 1.082594
C31 C33 1.389014
C31 H54 1.081995
C32 C33 1.388025
C32 H55 1.082083
C33 H56 1.081691

Solvation input

CPCM Dielectric -0.04351571Eh

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 -1560.10578744 Eh
Nuclear Repulsion 3443.09672606 Eh
Electronic Energy -5003.20251351 Eh
One Electron Energy -8975.77066630 Eh
Two Electron Energy 3972.56815280 Eh
Potential Energy -3113.72474454 Eh
Kinetic Energy 1553.61895710 Eh
Virial Ratio 2.00417530
Dispersion correction -0.036389351 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.72185 -20.64823 -0.92639
y -13.61275 12.43359 -1.17915
z 8.74848 -9.06844 -0.31996
μ [Debye] 3.89731

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10578744 Eh
Final Single Point Energy -1560.14217679
CPCM Dielectric -0.04351571 Eh
Nuclear Repulsion 3443.09672606 Eh
Dispersion correction -0.036389351 Eh

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