GENERAL INFO

Title: Flucythrinate_CONF563_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419258
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 1.356380
F2 C27 1.340979
O3 C16 1.428638
O3 C13 1.342106
O4 C13 1.201504
O5 C19 1.370250
O5 C27 1.357486
O6 C28 1.366230
O6 C23 1.364092
N7 C24 1.148411
C8 C10 1.518391
C8 H34 1.094455
C8 C13 1.510961
C8 C9 1.533450
C9 C12 1.523741
C9 C11 1.525064
C9 H35 1.094211
C10 C14 1.391064
C10 C15 1.390368
C11 H36 1.092708
C11 H38 1.091030
C11 H37 1.090784
C12 H41 1.090538
C12 H40 1.092896
C12 H39 1.091136
C14 C17 1.384240
C14 H42 1.083139
C15 H43 1.083075
C15 C18 1.387087
C16 C24 1.463124
C16 C20 1.509737
C16 H44 1.093953
C17 H45 1.082784
C17 C19 1.387652
C18 C19 1.388613
C18 H46 1.081549
C20 C22 1.391776
C20 C21 1.386600
C21 H47 1.083299
C21 C23 1.390671
C22 H48 1.082992
C22 C25 1.383873
C23 C26 1.385729
C25 H49 1.081845
C25 C26 1.387486
C26 H50 1.082269
C27 H51 1.092759
C28 C29 1.388669
C28 C30 1.389758
C29 H52 1.082902
C29 C31 1.386343
C30 C32 1.388209
C30 H53 1.082885
C31 H54 1.082316
C31 C33 1.388366
C32 C33 1.387773
C32 H55 1.082407
C33 H56 1.081905

Solvation input

CPCM Dielectric -0.03719328Eh

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 -1560.11769748 Eh
Nuclear Repulsion 3474.08135743 Eh
Electronic Energy -5034.19905491 Eh
One Electron Energy -9039.08973262 Eh
Two Electron Energy 4004.89067771 Eh
Potential Energy -3113.76917016 Eh
Kinetic Energy 1553.65147268 Eh
Virial Ratio 2.00416195
Dispersion correction -0.036240290 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.82685 -19.18142 -0.35458
y -10.00632 8.03573 -1.97058
z -26.40115 24.94934 -1.45182
μ [Debye] 6.28636

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11769748 Eh
Final Single Point Energy -1560.15393777
CPCM Dielectric -0.03719328 Eh
Nuclear Repulsion 3474.08135743 Eh
Dispersion correction -0.036240290 Eh

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