GENERAL INFO

Title: Flucythrinate_CONF600_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459929
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 1.343502
F2 C27 1.358076
O3 C13 1.343602
O3 C16 1.427380
O4 C13 1.200999
O5 C19 1.377717
O5 C27 1.357030
O6 C28 1.367382
O6 C23 1.362895
N7 C24 1.148287
C8 C10 1.518157
C8 C13 1.509273
C8 H34 1.094494
C8 C9 1.534306
C9 C12 1.524086
C9 H35 1.094274
C9 C11 1.525118
C10 C14 1.393826
C10 C15 1.388879
C11 H37 1.092656
C11 H38 1.090872
C11 H36 1.091091
C12 H41 1.092930
C12 H39 1.090496
C12 H40 1.091156
C14 H42 1.082935
C14 C17 1.384298
C15 H43 1.083011
C15 C18 1.388171
C16 C20 1.509626
C16 C24 1.462854
C16 H44 1.094085
C17 H45 1.082522
C17 C19 1.385688
C18 H46 1.082179
C18 C19 1.385352
C20 C22 1.386702
C20 C21 1.391112
C21 H47 1.084238
C21 C23 1.384522
C22 H48 1.082331
C22 C25 1.389128
C23 C26 1.391738
C25 H49 1.081937
C25 C26 1.384575
C26 H50 1.082636
C27 H51 1.092558
C28 C29 1.389719
C28 C30 1.388507
C29 H52 1.082716
C29 C31 1.388266
C30 H53 1.081812
C30 C32 1.386478
C31 C33 1.387892
C31 H54 1.082447
C32 C33 1.388279
C32 H55 1.082448
C33 H56 1.081960

Solvation input

CPCM Dielectric -0.03617925Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.11825165 Eh
Nuclear Repulsion 3456.40005745 Eh
Electronic Energy -5016.51830910 Eh
One Electron Energy -9004.50017536 Eh
Two Electron Energy 3987.98186626 Eh
Potential Energy -3113.77075305 Eh
Kinetic Energy 1553.65250140 Eh
Virial Ratio 2.00416165
Dispersion correction -0.035982628 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.34575 -22.10288 0.24288
y -7.71603 6.30981 -1.40622
z -3.88184 2.64986 -1.23197
μ [Debye] 4.79195

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11825165 Eh
Final Single Point Energy -1560.15423428
CPCM Dielectric -0.03617925 Eh
Nuclear Repulsion 3456.40005745 Eh
Dispersion correction -0.035982628 Eh

Report data Creative Commons License
This HTML file Creative Commons License