GENERAL INFO

Title: Flucythrinate_CONF477_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412374
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 1.341448
F2 C27 1.355286
O3 C16 1.429582
O3 C13 1.342640
O4 C13 1.203245
O5 C27 1.361454
O5 C19 1.374311
O6 C23 1.370623
O6 C28 1.373221
N7 C24 1.149748
C8 H34 1.093883
C8 C13 1.509479
C8 C10 1.518757
C8 C9 1.533456
C9 C12 1.523471
C9 C11 1.525121
C9 H35 1.094042
C10 C14 1.387252
C10 C15 1.394372
C11 H37 1.092258
C11 H36 1.090615
C11 H38 1.090636
C12 H40 1.089999
C12 H39 1.092216
C12 H41 1.090378
C14 H42 1.082753
C14 C17 1.390463
C15 C18 1.381702
C15 H43 1.083082
C16 C24 1.461894
C16 C20 1.509125
C16 H44 1.093908
C17 C19 1.386527
C17 H45 1.081603
C18 C19 1.389259
C18 H46 1.082543
C20 C21 1.386401
C20 C22 1.391941
C21 H47 1.083321
C21 C23 1.389712
C22 H48 1.083038
C22 C25 1.384075
C23 C26 1.385392
C25 C26 1.387939
C25 H49 1.081603
C26 H50 1.082299
C27 H51 1.091604
C28 C29 1.389307
C28 C30 1.388020
C29 C31 1.387785
C29 H52 1.082321
C30 C32 1.387211
C30 H53 1.082525
C31 C33 1.388152
C31 H54 1.082166
C32 H55 1.082066
C32 C33 1.388311
C33 H56 1.081610

Solvation input

CPCM Dielectric -0.04395981Eh

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 -1560.10553098 Eh
Nuclear Repulsion 3458.40100077 Eh
Electronic Energy -5018.50653175 Eh
One Electron Energy -9007.78530971 Eh
Two Electron Energy 3989.27877796 Eh
Potential Energy -3113.72423929 Eh
Kinetic Energy 1553.61870830 Eh
Virial Ratio 2.00417530
Dispersion correction -0.036360484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.12764 -17.94401 0.18363
y -9.49177 7.34013 -2.15164
z -29.15969 28.19917 -0.96052
μ [Debye] 6.00741

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10553098 Eh
Final Single Point Energy -1560.14189147
CPCM Dielectric -0.04395981 Eh
Nuclear Repulsion 3458.40100077 Eh
Dispersion correction -0.036360484 Eh

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