GENERAL INFO

Title: Flucythrinate_CONF207_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419215
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 1.354280
F2 C27 1.354512
O3 C16 1.428222
O3 C13 1.342730
O4 C13 1.202969
O5 C27 1.357646
O5 C19 1.390552
O6 C28 1.374413
O6 C23 1.368556
N7 C24 1.149699
C8 H34 1.094213
C8 C13 1.507158
C8 C10 1.518430
C8 C9 1.534506
C9 H35 1.094160
C9 C12 1.523932
C9 C11 1.524975
C10 C15 1.389830
C10 C14 1.393314
C11 H38 1.090471
C11 H37 1.092363
C11 H36 1.090647
C12 H40 1.090095
C12 H41 1.090714
C12 H39 1.092702
C14 C17 1.386343
C14 H42 1.083232
C15 H43 1.082710
C15 C18 1.387472
C16 C24 1.461750
C16 C20 1.508587
C16 H44 1.094270
C17 C19 1.385988
C17 H45 1.081921
C18 H46 1.082031
C18 C19 1.384214
C20 C22 1.391707
C20 C21 1.385337
C21 H47 1.082939
C21 C23 1.389489
C22 H48 1.082989
C22 C25 1.384287
C23 C26 1.385898
C25 H49 1.080329
C25 C26 1.388208
C26 H50 1.082235
C27 H51 1.087678
C28 C29 1.387104
C28 C30 1.389944
C29 H52 1.082523
C29 C31 1.387625
C30 C32 1.387621
C30 H53 1.083135
C31 C33 1.387849
C31 H54 1.082000
C32 C33 1.388598
C32 H55 1.081984
C33 H56 1.081667

Solvation input

CPCM Dielectric -0.04115991Eh

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 -1560.10551068 Eh
Nuclear Repulsion 3477.31493818 Eh
Electronic Energy -5037.42044886 Eh
One Electron Energy -9046.49721652 Eh
Two Electron Energy 4009.07676767 Eh
Potential Energy -3113.73452844 Eh
Kinetic Energy 1553.62901776 Eh
Virial Ratio 2.00416862
Dispersion correction -0.036328488 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.58404 -14.18223 -0.59818
y -7.37610 5.59353 -1.78257
z -29.51551 28.42346 -1.09205
μ [Debye] 5.52685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10551068 Eh
Final Single Point Energy -1560.14183917
CPCM Dielectric -0.04115991 Eh
Nuclear Repulsion 3477.31493818 Eh
Dispersion correction -0.036328488 Eh

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