GENERAL INFO

Title: Flucythrinate_CONF571_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419183
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 1.354874
F2 C27 1.344719
O3 C16 1.429951
O3 C13 1.342141
O4 C13 1.203200
O5 C19 1.377103
O5 C27 1.361627
O6 C28 1.374246
O6 C23 1.368413
N7 C24 1.149790
C8 C10 1.518915
C8 C13 1.508455
C8 H34 1.094120
C8 C9 1.533957
C9 C12 1.523473
C9 C11 1.525372
C9 H35 1.094217
C10 C14 1.388606
C10 C15 1.394111
C11 H36 1.092500
C11 H38 1.090760
C11 H37 1.090713
C12 H40 1.090399
C12 H39 1.092495
C12 H41 1.090974
C14 C17 1.389770
C14 H42 1.082880
C15 H43 1.083335
C15 C18 1.382955
C16 C24 1.462270
C16 C20 1.508873
C16 H44 1.093952
C17 H45 1.082387
C17 C19 1.386012
C18 C19 1.388426
C18 H46 1.082635
C20 C22 1.391552
C20 C21 1.387382
C21 H47 1.083311
C21 C23 1.389919
C22 H48 1.083172
C22 C25 1.384982
C23 C26 1.386624
C25 C26 1.387524
C25 H49 1.081989
C26 H50 1.082544
C27 H51 1.092584
C28 C30 1.389587
C28 C29 1.387099
C29 H52 1.082713
C29 C31 1.387794
C30 H53 1.082974
C30 C32 1.387747
C31 H54 1.082098
C31 C33 1.388364
C32 H55 1.082449
C32 C33 1.388783
C33 H56 1.081740

Solvation input

CPCM Dielectric -0.04606882Eh

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 -1560.10607842 Eh
Nuclear Repulsion 3452.29945566 Eh
Electronic Energy -5012.40553409 Eh
One Electron Energy -8994.99547329 Eh
Two Electron Energy 3982.58993920 Eh
Potential Energy -3113.70525185 Eh
Kinetic Energy 1553.59917343 Eh
Virial Ratio 2.00418828
Dispersion correction -0.036191337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.79930 -17.52942 0.26988
y -5.98141 5.23277 -0.74864
z -29.77760 28.77654 -1.00105
μ [Debye] 3.25053

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10607842 Eh
Final Single Point Energy -1560.14226976
CPCM Dielectric -0.04606882 Eh
Nuclear Repulsion 3452.29945566 Eh
Dispersion correction -0.036191337 Eh

Report data Creative Commons License
This HTML file Creative Commons License