GENERAL INFO

Title: Flucythrinate_CONF83_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412345
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 1.354000
F2 C27 1.353107
O3 C16 1.423323
O3 C13 1.341823
O4 C13 1.202912
O5 C27 1.360011
O5 C19 1.388573
O6 C23 1.369044
O6 C28 1.372673
N7 C24 1.149953
C8 H34 1.094151
C8 C9 1.534449
C8 C10 1.516877
C8 C13 1.507467
C9 C12 1.524200
C9 H35 1.094053
C9 C11 1.524915
C10 C15 1.392740
C10 C14 1.389447
C11 H38 1.092136
C11 H36 1.090499
C11 H37 1.090677
C12 H40 1.092672
C12 H41 1.090234
C12 H39 1.090831
C14 C17 1.387548
C14 H42 1.082676
C15 H43 1.082785
C15 C18 1.384673
C16 C20 1.510484
C16 H44 1.094326
C16 C24 1.462162
C17 H45 1.081922
C17 C19 1.384098
C18 H46 1.081961
C18 C19 1.385174
C20 C21 1.389892
C20 C22 1.386859
C21 C23 1.386311
C21 H47 1.084017
C22 H48 1.082273
C22 C25 1.387595
C23 C26 1.388269
C25 H49 1.081546
C25 C26 1.386021
C26 H50 1.082236
C27 H51 1.087590
C28 C30 1.387793
C28 C29 1.389838
C29 H52 1.082459
C29 C31 1.387503
C30 C32 1.387320
C30 H53 1.081955
C31 H54 1.081947
C31 C33 1.388092
C32 C33 1.387809
C32 H55 1.081953
C33 H56 1.081577

Solvation input

CPCM Dielectric -0.04224264Eh

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 -1560.10626833 Eh
Nuclear Repulsion 3475.06249659 Eh
Electronic Energy -5035.16876493 Eh
One Electron Energy -9042.46956816 Eh
Two Electron Energy 4007.30080323 Eh
Potential Energy -3113.76088127 Eh
Kinetic Energy 1553.65461294 Eh
Virial Ratio 2.00415257
Dispersion correction -0.035455373 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.25520 -19.41371 -0.15850
y -4.25318 3.71080 -0.54238
z 6.54165 -7.19036 -0.64871
μ [Debye] 2.18673

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10626833 Eh
Final Single Point Energy -1560.1417237
CPCM Dielectric -0.04224264 Eh
Nuclear Repulsion 3475.06249659 Eh
Dispersion correction -0.035455373 Eh

Report data Creative Commons License
This HTML file Creative Commons License