GENERAL INFO

Title: Flucythrinate_CONF546_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459993
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 1.354983
F2 C27 1.341952
O3 C16 1.428197
O3 C13 1.343613
O4 C13 1.203242
O5 C19 1.374678
O5 C27 1.361774
O6 C28 1.372200
O6 C23 1.371053
N7 C24 1.149897
C8 C13 1.508659
C8 H34 1.094540
C8 C10 1.518303
C8 C9 1.532703
C9 C11 1.524785
C9 C12 1.523921
C9 H35 1.094170
C10 C14 1.390736
C10 C15 1.390354
C11 H37 1.090284
C11 H36 1.092406
C11 H38 1.090622
C12 H39 1.092798
C12 H41 1.090835
C12 H40 1.090324
C14 H42 1.082907
C14 C17 1.384373
C15 H43 1.083234
C15 C18 1.387652
C16 C24 1.462497
C16 C20 1.509132
C16 H44 1.094124
C17 H45 1.082567
C17 C19 1.387847
C18 C19 1.388597
C18 H46 1.081676
C20 C22 1.392698
C20 C21 1.385237
C21 H47 1.083489
C21 C23 1.389548
C22 H48 1.083009
C22 C25 1.384049
C23 C26 1.384162
C25 H49 1.081522
C25 C26 1.389162
C26 H50 1.082267
C27 H51 1.092338
C28 C30 1.390035
C28 C29 1.388492
C29 H52 1.082707
C29 C31 1.386923
C30 C32 1.388159
C30 H53 1.082857
C31 H54 1.082160
C31 C33 1.388845
C32 C33 1.387996
C32 H55 1.082267
C33 H56 1.081597

Solvation input

CPCM Dielectric -0.04411498Eh

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 -1560.10613290 Eh
Nuclear Repulsion 3468.36980657 Eh
Electronic Energy -5028.47593947 Eh
One Electron Energy -9027.57154165 Eh
Two Electron Energy 3999.09560218 Eh
Potential Energy -3113.71770343 Eh
Kinetic Energy 1553.61157054 Eh
Virial Ratio 2.00418030
Dispersion correction -0.036366317 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.54018 -17.86768 -0.32750
y -8.60113 6.69358 -1.90755
z -28.70958 26.99233 -1.71725
μ [Debye] 6.57680

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.1061329 Eh
Final Single Point Energy -1560.14249921
CPCM Dielectric -0.04411498 Eh
Nuclear Repulsion 3468.36980657 Eh
Dispersion correction -0.036366317 Eh

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