GENERAL INFO

Title: Flucythrinate_CONF580_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459999
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.356538
F2 C27 1.341059
O3 C16 1.429819
O3 C13 1.343194
O4 C13 1.203134
O5 C19 1.375017
O5 C27 1.361540
O6 C28 1.371255
O6 C23 1.368026
N7 C24 1.150143
C8 C10 1.518404
C8 H34 1.094182
C8 C13 1.509480
C8 C9 1.533069
C9 C12 1.523471
C9 C11 1.524753
C9 H35 1.094072
C10 C14 1.390986
C10 C15 1.390266
C11 H37 1.092361
C11 H36 1.090633
C11 H38 1.090593
C12 H40 1.090302
C12 H39 1.092531
C12 H41 1.090699
C14 C17 1.384639
C14 H42 1.082834
C15 H43 1.083035
C15 C18 1.386975
C16 C24 1.461895
C16 C20 1.509160
C16 H44 1.093655
C17 H45 1.082432
C17 C19 1.387537
C18 C19 1.388336
C18 H46 1.081402
C20 C22 1.391706
C20 C21 1.386833
C21 H47 1.083070
C21 C23 1.390412
C22 H48 1.082961
C22 C25 1.383921
C23 C26 1.385855
C25 H49 1.081565
C25 C26 1.387520
C26 H50 1.082003
C27 H51 1.091904
C28 C29 1.388237
C28 C30 1.389517
C29 H52 1.082651
C29 C31 1.386772
C30 C32 1.388312
C30 H53 1.082765
C31 H54 1.082013
C31 C33 1.388407
C32 C33 1.388121
C32 H55 1.082133
C33 H56 1.081593

Solvation input

CPCM Dielectric -0.04351188Eh

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 -1560.10544342 Eh
Nuclear Repulsion 3482.47049070 Eh
Electronic Energy -5042.57593413 Eh
One Electron Energy -9055.93821102 Eh
Two Electron Energy 4013.36227689 Eh
Potential Energy -3113.72648687 Eh
Kinetic Energy 1553.62104344 Eh
Virial Ratio 2.00417373
Dispersion correction -0.036530561 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.09509 -19.42397 -0.32888
y -10.38969 8.31776 -2.07193
z -25.76508 24.30205 -1.46303
μ [Debye] 6.50101

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10544342 Eh
Final Single Point Energy -1560.14197398
CPCM Dielectric -0.04351188 Eh
Nuclear Repulsion 3482.4704907 Eh
Dispersion correction -0.036530561 Eh

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