GENERAL INFO

Title: Flucythrinate_CONF867_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459946
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 1.355272
F2 C27 1.342570
O3 C13 1.343309
O3 C16 1.428126
O4 C13 1.200837
O5 C19 1.370837
O5 C27 1.357139
O6 C23 1.363239
O6 C28 1.370369
N7 C24 1.148290
C8 C13 1.510714
C8 H34 1.094429
C8 C9 1.532773
C8 C10 1.518481
C9 H35 1.094073
C9 C12 1.523734
C9 C11 1.525365
C10 C14 1.394025
C10 C15 1.387969
C11 H36 1.090911
C11 H38 1.092698
C11 H37 1.091010
C12 H41 1.092868
C12 H40 1.091011
C12 H39 1.090502
C14 H42 1.082861
C14 C17 1.382351
C15 C18 1.389350
C15 H43 1.083144
C16 H44 1.093857
C16 C20 1.508310
C16 C24 1.462114
C17 C19 1.388122
C17 H45 1.082626
C18 H46 1.082161
C18 C19 1.386931
C20 C21 1.387658
C20 C22 1.390871
C21 H47 1.084032
C21 C23 1.387559
C22 H48 1.082621
C22 C25 1.386217
C23 C26 1.389554
C25 C26 1.386858
C25 H49 1.082004
C26 H50 1.082774
C27 H51 1.092492
C28 C30 1.386657
C28 C29 1.389215
C29 C31 1.387516
C29 H52 1.083252
C30 C32 1.388043
C30 H53 1.082896
C31 C33 1.388854
C31 H54 1.082296
C32 C33 1.387817
C32 H55 1.082411
C33 H56 1.082006

Solvation input

CPCM Dielectric -0.03698012Eh

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 -1560.11770882 Eh
Nuclear Repulsion 3437.62378962 Eh
Electronic Energy -4997.74149844 Eh
One Electron Energy -8964.91493654 Eh
Two Electron Energy 3967.17343810 Eh
Potential Energy -3113.76419991 Eh
Kinetic Energy 1553.64649110 Eh
Virial Ratio 2.00416518
Dispersion correction -0.036074152 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.80261 -20.66529 -0.86267
y -13.43613 12.32500 -1.11114
z 8.89129 -9.20473 -0.31343
μ [Debye] 3.66325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11770882 Eh
Final Single Point Energy -1560.15378297
CPCM Dielectric -0.03698012 Eh
Nuclear Repulsion 3437.62378962 Eh
Dispersion correction -0.036074152 Eh

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