GENERAL INFO

Title: Flucythrinate_CONF827_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460017
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 1.341510
F2 C27 1.355182
O3 C16 1.416422
O3 C13 1.342443
O4 C13 1.202901
O5 C19 1.373410
O5 C27 1.361116
O6 C28 1.369076
O6 C23 1.369344
N7 C24 1.150102
C8 C10 1.514563
C8 H34 1.093408
C8 C9 1.544732
C8 C13 1.507236
C9 H35 1.093456
C9 C11 1.524883
C9 C12 1.523349
C10 C14 1.392050
C10 C15 1.390013
C11 H37 1.090451
C11 H38 1.092103
C11 H36 1.091863
C12 H41 1.090129
C12 H40 1.092249
C12 H39 1.090510
C14 C17 1.384841
C14 H42 1.083201
C15 C18 1.388102
C15 H43 1.081997
C16 C20 1.515785
C16 C24 1.466967
C16 H44 1.093270
C17 C19 1.387785
C17 H45 1.082419
C18 H46 1.081428
C18 C19 1.388651
C20 C21 1.390121
C20 C22 1.388269
C21 H47 1.083881
C21 C23 1.386739
C22 C25 1.386890
C22 H48 1.082293
C23 C26 1.386552
C25 H49 1.081487
C25 C26 1.384608
C26 H50 1.082219
C27 H51 1.091149
C28 C30 1.390516
C28 C29 1.389012
C29 H52 1.081968
C29 C31 1.389516
C30 C32 1.385059
C30 H53 1.082770
C31 H54 1.082157
C31 C33 1.387113
C32 C33 1.389576
C32 H55 1.081769
C33 H56 1.081785

Solvation input

CPCM Dielectric -0.04718279Eh

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 -1560.10507004 Eh
Nuclear Repulsion 3468.17565089 Eh
Electronic Energy -5028.28072093 Eh
One Electron Energy -9027.22490802 Eh
Two Electron Energy 3998.94418709 Eh
Potential Energy -3113.72493191 Eh
Kinetic Energy 1553.61986187 Eh
Virial Ratio 2.00417426
Dispersion correction -0.036132932 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.66793 -22.87051 -1.20258
y -4.11266 3.82307 -0.28959
z 0.65039 -2.22067 -1.57028
μ [Debye] 5.08097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10507004 Eh
Final Single Point Energy -1560.14120297
CPCM Dielectric -0.04718279 Eh
Nuclear Repulsion 3468.17565089 Eh
Dispersion correction -0.036132932 Eh

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