GENERAL INFO

Title: Flucythrinate_CONF104_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459880
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 1.356910
F2 C27 1.350007
O3 C13 1.342303
O3 C16 1.426297
O4 C13 1.201043
O5 C19 1.381200
O5 C27 1.354150
O6 C28 1.368375
O6 C23 1.364818
N7 C24 1.148280
C8 C13 1.509440
C8 H34 1.094698
C8 C10 1.518242
C8 C9 1.534009
C9 C11 1.525451
C9 C12 1.524237
C9 H35 1.094297
C10 C14 1.388775
C10 C15 1.392883
C11 H38 1.092673
C11 H37 1.091074
C11 H36 1.090659
C12 H41 1.090404
C12 H39 1.091021
C12 H40 1.092870
C14 H42 1.083187
C14 C17 1.388148
C15 H43 1.082942
C15 C18 1.384166
C16 C20 1.509501
C16 C24 1.463634
C16 H44 1.094338
C17 H45 1.080511
C17 C19 1.386453
C18 H46 1.082690
C18 C19 1.385859
C20 C22 1.386330
C20 C21 1.391865
C21 C23 1.384333
C21 H47 1.084157
C22 C25 1.388796
C22 H48 1.082282
C23 C26 1.391393
C25 C26 1.384387
C25 H49 1.081936
C26 H50 1.082797
C27 H51 1.088609
C28 C29 1.389944
C28 C30 1.388195
C29 H52 1.082660
C29 C31 1.387633
C30 H53 1.082364
C30 C32 1.387048
C31 C33 1.387869
C31 H54 1.082343
C32 H55 1.082348
C32 C33 1.387925
C33 H56 1.081929

Solvation input

CPCM Dielectric -0.03607204Eh

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 -1560.11728792 Eh
Nuclear Repulsion 3451.91630232 Eh
Electronic Energy -5012.03359024 Eh
One Electron Energy -8996.04189185 Eh
Two Electron Energy 3984.00830161 Eh
Potential Energy -3113.77456169 Eh
Kinetic Energy 1553.65727377 Eh
Virial Ratio 2.00415794
Dispersion correction -0.035393396 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.19242 -19.80053 -0.60811
y -3.45105 2.99795 -0.45310
z -8.22259 6.46836 -1.75423
μ [Debye] 4.85770

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11728792 Eh
Final Single Point Energy -1560.15268131
CPCM Dielectric -0.03607204 Eh
Nuclear Repulsion 3451.91630232 Eh
Dispersion correction -0.035393396 Eh

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