GENERAL INFO

Title: Flucythrinate_CONF497_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459917
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 1.355485
F2 C27 1.342997
O3 C16 1.420789
O3 C13 1.343495
O4 C13 1.200283
O5 C19 1.370592
O5 C27 1.357011
O6 C23 1.362357
O6 C28 1.368733
N7 C24 1.148292
C8 C13 1.510713
C8 H34 1.096118
C8 C10 1.513927
C8 C9 1.544417
C9 H35 1.094709
C9 C12 1.523843
C9 C11 1.525055
C10 C14 1.395007
C10 C15 1.388300
C11 H38 1.091666
C11 H37 1.092098
C11 H36 1.091176
C12 H40 1.089456
C12 H39 1.091500
C12 H41 1.091569
C14 H42 1.083216
C14 C17 1.382908
C15 C18 1.389591
C15 H43 1.083047
C16 C20 1.510613
C16 H44 1.094745
C16 C24 1.464382
C17 H45 1.082625
C17 C19 1.388890
C18 H46 1.081620
C18 C19 1.387062
C20 C22 1.386179
C20 C21 1.390289
C21 H47 1.083177
C21 C23 1.387084
C22 H48 1.082456
C22 C25 1.388114
C23 C26 1.390258
C25 H49 1.081958
C25 C26 1.384481
C26 H50 1.082883
C27 H51 1.092749
C28 C30 1.388387
C28 C29 1.390032
C29 H52 1.082639
C29 C31 1.387423
C30 H53 1.082661
C30 C32 1.387462
C31 H54 1.082352
C31 C33 1.388130
C32 H55 1.082009
C32 C33 1.387901
C33 H56 1.081994

Solvation input

CPCM Dielectric -0.03583046Eh

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 -1560.11853829 Eh
Nuclear Repulsion 3454.94663707 Eh
Electronic Energy -5015.06517536 Eh
One Electron Energy -9000.79625065 Eh
Two Electron Energy 3985.73107528 Eh
Potential Energy -3113.75182422 Eh
Kinetic Energy 1553.63328592 Eh
Virial Ratio 2.00417425
Dispersion correction -0.035515690 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.44008 -22.71087 0.72921
y -5.94127 5.47913 -0.46214
z -2.48480 2.53421 0.04941
μ [Debye] 2.19796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11853829 Eh
Final Single Point Energy -1560.15405398
CPCM Dielectric -0.03583046 Eh
Nuclear Repulsion 3454.94663707 Eh
Dispersion correction -0.035515690 Eh

Report data Creative Commons License
This HTML file Creative Commons License