GENERAL INFO

Title: Flucythrinate_CONF127_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412407
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 1.342641
F2 C27 1.355773
O3 C13 1.342127
O3 C16 1.420849
O4 C13 1.202960
O5 C19 1.372516
O5 C27 1.358770
O6 C23 1.368131
O6 C28 1.370579
N7 C24 1.150091
C8 C10 1.516696
C8 H34 1.094121
C8 C9 1.535085
C8 C13 1.508861
C9 C11 1.525325
C9 H35 1.094069
C9 C12 1.523594
C10 C14 1.394074
C10 C15 1.387089
C11 H38 1.090637
C11 H36 1.090726
C11 H37 1.092320
C12 H39 1.090173
C12 H41 1.092579
C12 H40 1.090647
C14 C17 1.382475
C14 H42 1.082932
C15 C18 1.389990
C15 H43 1.082849
C16 C24 1.463415
C16 C20 1.511853
C16 H44 1.094957
C17 C19 1.389093
C17 H45 1.082050
C18 H46 1.081573
C18 C19 1.386605
C20 C21 1.390100
C20 C22 1.386132
C21 C23 1.385110
C21 H47 1.083705
C22 H48 1.082303
C22 C25 1.388349
C23 C26 1.390378
C25 H49 1.081610
C25 C26 1.385189
C26 H50 1.082363
C27 H51 1.092390
C28 C30 1.388954
C28 C29 1.389038
C29 C31 1.386232
C29 H52 1.082599
C30 H53 1.081709
C30 C32 1.388281
C31 C33 1.388870
C31 H54 1.082099
C32 C33 1.387593
C32 H55 1.082158
C33 H56 1.081697

Solvation input

CPCM Dielectric -0.04600224Eh

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 -1560.10754250 Eh
Nuclear Repulsion 3494.89459799 Eh
Electronic Energy -5055.00214049 Eh
One Electron Energy -9081.98314052 Eh
Two Electron Energy 4026.98100003 Eh
Potential Energy -3113.74332003 Eh
Kinetic Energy 1553.63577753 Eh
Virial Ratio 2.00416556
Dispersion correction -0.036742385 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.65522 -21.38787 0.26735
y -11.67689 10.19029 -1.48660
z -14.74879 13.30145 -1.44734
μ [Debye] 5.31731

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.1075425 Eh
Final Single Point Energy -1560.14428488
CPCM Dielectric -0.04600224 Eh
Nuclear Repulsion 3494.89459799 Eh
Dispersion correction -0.036742385 Eh

Report data Creative Commons License
This HTML file Creative Commons License