GENERAL INFO

Title: Flucythrinate_CONF444_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412376
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 1.356245
F2 C27 1.341724
O3 C16 1.420801
O3 C13 1.341524
O4 C13 1.203270
O5 C19 1.372828
O5 C27 1.359735
O6 C28 1.371159
O6 C23 1.369342
N7 C24 1.150103
C8 C13 1.510503
C8 C9 1.538450
C8 H34 1.093575
C8 C10 1.516271
C9 C11 1.525040
C9 C12 1.523391
C9 H35 1.093326
C10 C15 1.389446
C10 C14 1.392339
C11 H38 1.092167
C11 H37 1.090530
C11 H36 1.091932
C12 H39 1.092356
C12 H40 1.090082
C12 H41 1.090558
C14 C17 1.383531
C14 H42 1.083080
C15 H43 1.082292
C15 C18 1.388471
C16 H44 1.093098
C16 C20 1.513602
C16 C24 1.465910
C17 H45 1.082244
C17 C19 1.387569
C18 H46 1.081158
C18 C19 1.387882
C20 C21 1.391301
C20 C22 1.386482
C21 C23 1.383606
C21 H47 1.082814
C22 C25 1.389484
C22 H48 1.082204
C23 C26 1.389730
C25 H49 1.081544
C25 C26 1.384361
C26 H50 1.082481
C27 H51 1.092431
C28 C29 1.388959
C28 C30 1.388739
C29 C31 1.386347
C29 H52 1.082388
C30 H53 1.082170
C30 C32 1.388708
C31 C33 1.388957
C31 H54 1.082069
C32 H55 1.082247
C32 C33 1.387755
C33 H56 1.081683

Solvation input

CPCM Dielectric -0.04818274Eh

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 -1560.10537831 Eh
Nuclear Repulsion 3512.36346638 Eh
Electronic Energy -5072.46884469 Eh
One Electron Energy -9116.84283022 Eh
Two Electron Energy 4044.37398553 Eh
Potential Energy -3113.73648151 Eh
Kinetic Energy 1553.63110320 Eh
Virial Ratio 2.00416719
Dispersion correction -0.037306484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.54039 -21.31179 -0.77140
y -10.40643 8.62548 -1.78096
z 9.73785 -10.63722 -0.89937
μ [Debye] 5.43714

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10537831 Eh
Final Single Point Energy -1560.14268479
CPCM Dielectric -0.04818274 Eh
Nuclear Repulsion 3512.36346638 Eh
Dispersion correction -0.037306484 Eh

Report data Creative Commons License
This HTML file Creative Commons License