GENERAL INFO

Title: Flucythrinate_CONF224_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412393
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 1.353805
F2 C27 1.353527
O3 C16 1.430547
O3 C13 1.340843
O4 C13 1.203404
O5 C19 1.390403
O5 C27 1.359734
O6 C28 1.373546
O6 C23 1.369290
N7 C24 1.149869
C8 H34 1.093486
C8 C10 1.519546
C8 C9 1.534084
C8 C13 1.512192
C9 C12 1.523356
C9 C11 1.525772
C9 H35 1.093717
C10 C14 1.392814
C10 C15 1.391742
C11 H36 1.091305
C11 H38 1.092173
C11 H37 1.090457
C12 H39 1.092377
C12 H40 1.089848
C12 H41 1.090558
C14 H42 1.083058
C14 C17 1.386295
C15 C18 1.387259
C15 H43 1.081984
C16 C20 1.507051
C16 C24 1.461093
C16 H44 1.093601
C17 C19 1.384511
C17 H45 1.082161
C18 C19 1.384978
C18 H46 1.081714
C20 C21 1.385606
C20 C22 1.391819
C21 H47 1.082831
C21 C23 1.388957
C22 C25 1.384666
C22 H48 1.083239
C23 C26 1.385385
C25 H49 1.081495
C25 C26 1.388050
C26 H50 1.081974
C27 H51 1.087543
C28 C30 1.388633
C28 C29 1.389276
C29 H52 1.082094
C29 C31 1.387608
C30 H53 1.082693
C30 C32 1.387142
C31 H54 1.082557
C31 C33 1.387767
C32 H55 1.082022
C32 C33 1.388743
C33 H56 1.081651

Solvation input

CPCM Dielectric -0.04311135Eh

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 -1560.10438422 Eh
Nuclear Repulsion 3563.65003408 Eh
Electronic Energy -5123.75441830 Eh
One Electron Energy -9219.52675018 Eh
Two Electron Energy 4095.77233188 Eh
Potential Energy -3113.73069946 Eh
Kinetic Energy 1553.62631523 Eh
Virial Ratio 2.00416964
Dispersion correction -0.038409247 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.92613 -19.64504 -0.71891
y -16.70028 14.84662 -1.85365
z -14.14680 14.39547 0.24867
μ [Debye] 5.09293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10438422 Eh
Final Single Point Energy -1560.14279347
CPCM Dielectric -0.04311135 Eh
Nuclear Repulsion 3563.65003408 Eh
Dispersion correction -0.038409247 Eh

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