GENERAL INFO

Title: Flucythrinate_CONF357_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459909
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 1.342968
F2 C27 1.355602
O3 C13 1.343235
O3 C16 1.428212
O4 C13 1.201025
O5 C27 1.357778
O5 C19 1.370891
O6 C28 1.370304
O6 C23 1.363545
N7 C24 1.148320
C8 H34 1.094411
C8 C13 1.511407
C8 C10 1.518307
C8 C9 1.532058
C9 H35 1.094154
C9 C11 1.525169
C9 C12 1.524411
C10 C15 1.390740
C10 C14 1.390985
C11 H38 1.091166
C11 H36 1.092713
C11 H37 1.091058
C12 H40 1.092932
C12 H41 1.090487
C12 H39 1.091150
C14 H42 1.083021
C14 C17 1.383993
C15 H43 1.083069
C15 C18 1.387570
C16 H44 1.094128
C16 C24 1.462542
C16 C20 1.508327
C17 C19 1.386519
C17 H45 1.082577
C18 H46 1.082302
C18 C19 1.388223
C20 C22 1.390212
C20 C21 1.388333
C21 H47 1.083488
C21 C23 1.388517
C22 H48 1.083205
C22 C25 1.385750
C23 C26 1.389115
C25 H49 1.081932
C25 C26 1.386972
C26 H50 1.082917
C27 H51 1.092299
C28 C29 1.390014
C28 C30 1.387399
C29 C31 1.387400
C29 H52 1.083187
C30 H53 1.083318
C30 C32 1.387865
C31 C33 1.388821
C31 H54 1.082681
C32 C33 1.388030
C32 H55 1.082399
C33 H56 1.082079

Solvation input

CPCM Dielectric -0.03666824Eh

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 -1560.11845725 Eh
Nuclear Repulsion 3445.84696840 Eh
Electronic Energy -5005.96542566 Eh
One Electron Energy -8982.06454870 Eh
Two Electron Energy 3976.09912304 Eh
Potential Energy -3113.75242274 Eh
Kinetic Energy 1553.63396549 Eh
Virial Ratio 2.00417376
Dispersion correction -0.035689587 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.94221 -21.62756 -0.68535
y -8.18435 7.71088 -0.47347
z -6.58241 6.36742 -0.21499
μ [Debye] 2.18669

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11845725 Eh
Final Single Point Energy -1560.15414684
CPCM Dielectric -0.03666824 Eh
Nuclear Repulsion 3445.8469684 Eh
Dispersion correction -0.035689587 Eh

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