GENERAL INFO

Title: Flucythrinate_CONF569_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459923
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 1.343383
F2 C27 1.357900
O3 C13 1.343064
O3 C16 1.427052
O4 C13 1.200914
O5 C19 1.377147
O5 C27 1.357038
O6 C28 1.368765
O6 C23 1.363786
N7 C24 1.148270
C8 C13 1.509340
C8 H34 1.094697
C8 C10 1.517712
C8 C9 1.534349
C9 C11 1.525197
C9 C12 1.524321
C9 H35 1.094283
C10 C15 1.388539
C10 C14 1.393724
C11 H38 1.090754
C11 H37 1.092659
C11 H36 1.091076
C12 H39 1.090409
C12 H40 1.091057
C12 H41 1.092886
C14 H42 1.082984
C14 C17 1.384245
C15 H43 1.082968
C15 C18 1.388155
C16 C24 1.463188
C16 H44 1.094148
C16 C20 1.509702
C17 H45 1.082537
C17 C19 1.386123
C18 H46 1.081943
C18 C19 1.385430
C20 C22 1.386720
C20 C21 1.391628
C21 H47 1.084207
C21 C23 1.384804
C22 H48 1.082296
C22 C25 1.388826
C23 C26 1.391878
C25 H49 1.081875
C25 C26 1.384320
C26 H50 1.082609
C27 H51 1.092842
C28 C29 1.389971
C28 C30 1.388033
C29 C31 1.387738
C29 H52 1.082706
C30 H53 1.081809
C30 C32 1.386996
C31 C33 1.388029
C31 H54 1.082401
C32 C33 1.387916
C32 H55 1.082318
C33 H56 1.081966

Solvation input

CPCM Dielectric -0.03633018Eh

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 -1560.11868031 Eh
Nuclear Repulsion 3450.45232148 Eh
Electronic Energy -5010.57100179 Eh
One Electron Energy -8992.67561542 Eh
Two Electron Energy 3982.10461363 Eh
Potential Energy -3113.77023999 Eh
Kinetic Energy 1553.65155968 Eh
Virial Ratio 2.00416253
Dispersion correction -0.035702208 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.73205 -22.41838 0.31367
y -7.06365 5.74051 -1.32314
z -6.25253 4.86463 -1.38789
μ [Debye] 4.93877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11868031 Eh
Final Single Point Energy -1560.15438252
CPCM Dielectric -0.03633018 Eh
Nuclear Repulsion 3450.45232148 Eh
Dispersion correction -0.035702208 Eh

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