GENERAL INFO

Title: Flucythrinate_CONF583_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419180
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 1.355046
F2 C27 1.342892
O3 C13 1.341365
O3 C16 1.431967
O4 C13 1.203447
O5 C27 1.361566
O5 C19 1.376290
O6 C28 1.373713
O6 C23 1.366841
N7 C24 1.149873
C8 C13 1.510534
C8 H34 1.093474
C8 C10 1.518133
C8 C9 1.532907
C9 C12 1.523413
C9 C11 1.525142
C9 H35 1.093725
C10 C14 1.388041
C10 C15 1.394154
C11 H38 1.092189
C11 H37 1.090682
C11 H36 1.091078
C12 H39 1.092339
C12 H40 1.090190
C12 H41 1.090741
C14 H42 1.082797
C14 C17 1.389133
C15 H43 1.082787
C15 C18 1.382560
C16 C24 1.461595
C16 C20 1.507967
C16 H44 1.093570
C17 H45 1.081592
C17 C19 1.386221
C18 C19 1.388385
C18 H46 1.082416
C20 C21 1.387402
C20 C22 1.391012
C21 H47 1.082644
C21 C23 1.389757
C22 H48 1.083097
C22 C25 1.385021
C23 C26 1.387543
C25 H49 1.081762
C25 C26 1.387091
C26 H50 1.082681
C27 H51 1.092602
C28 C30 1.389123
C28 C29 1.387157
C29 H52 1.082496
C29 C31 1.387522
C30 H53 1.082521
C30 C32 1.387390
C31 H54 1.081990
C31 C33 1.388027
C32 H55 1.082156
C32 C33 1.388510
C33 H56 1.081622

Solvation input

CPCM Dielectric -0.04460372Eh

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 -1560.10548131 Eh
Nuclear Repulsion 3470.88845347 Eh
Electronic Energy -5030.99393478 Eh
One Electron Energy -9032.06732760 Eh
Two Electron Energy 4001.07339282 Eh
Potential Energy -3113.72493956 Eh
Kinetic Energy 1553.61945825 Eh
Virial Ratio 2.00417478
Dispersion correction -0.036292505 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.58909 -19.44415 0.14493
y -7.56849 6.80706 -0.76143
z -26.75341 26.00446 -0.74895
μ [Debye] 2.73961

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10548131 Eh
Final Single Point Energy -1560.14177381
CPCM Dielectric -0.04460372 Eh
Nuclear Repulsion 3470.88845347 Eh
Dispersion correction -0.036292505 Eh

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