GENERAL INFO

Title: Flucythrinate_CONF145_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412480
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.340299
F2 C27 1.354855
O3 C16 1.418037
O3 C13 1.343439
O4 C13 1.200733
O5 C19 1.369315
O5 C27 1.360360
O6 C28 1.367391
O6 C23 1.363471
N7 C24 1.148329
C8 C10 1.517259
C8 C13 1.509742
C8 H34 1.094138
C8 C9 1.536038
C9 C12 1.523576
C9 C11 1.525239
C9 H35 1.094218
C10 C14 1.391031
C10 C15 1.390486
C11 H37 1.090943
C11 H38 1.091014
C11 H36 1.092719
C12 H39 1.092828
C12 H40 1.090396
C12 H41 1.091040
C14 H42 1.083098
C14 C17 1.384283
C15 H43 1.082977
C15 C18 1.387946
C16 C20 1.514896
C16 C24 1.464014
C16 H44 1.095262
C17 C19 1.387780
C17 H45 1.082659
C18 H46 1.081563
C18 C19 1.389316
C20 C21 1.387361
C20 C22 1.387815
C21 H47 1.082793
C21 C23 1.387144
C22 H48 1.082828
C22 C25 1.386713
C23 C26 1.389527
C25 C26 1.386267
C25 H49 1.081929
C26 H50 1.082395
C27 H51 1.091977
C28 C30 1.388244
C28 C29 1.390243
C29 H52 1.082551
C29 C31 1.388264
C30 H53 1.082872
C30 C32 1.386856
C31 C33 1.388470
C31 H54 1.082478
C32 C33 1.388203
C32 H55 1.082261
C33 H56 1.081971

Solvation input

CPCM Dielectric -0.03652627Eh

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 -1560.11999914 Eh
Nuclear Repulsion 3481.47802835 Eh
Electronic Energy -5041.59802749 Eh
One Electron Energy -9053.93915165 Eh
Two Electron Energy 4012.34112417 Eh
Potential Energy -3113.76437061 Eh
Kinetic Energy 1553.64437147 Eh
Virial Ratio 2.00416802
Dispersion correction -0.036644697 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.37159 -20.72456 -0.35296
y -7.41009 7.32577 -0.08432
z -10.78248 8.98357 -1.79891
μ [Debye] 4.66459

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11999914 Eh
Final Single Point Energy -1560.15664384
CPCM Dielectric -0.03652627 Eh
Nuclear Repulsion 3481.47802835 Eh
Dispersion correction -0.036644697 Eh

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