GENERAL INFO

Title: Flucythrinate_CONF715_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412426
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 1.354821
F2 C27 1.343772
O3 C16 1.427851
O3 C13 1.342547
O4 C13 1.201517
O5 C27 1.357219
O5 C19 1.371414
O6 C28 1.369410
O6 C23 1.363132
N7 C24 1.148272
C8 H34 1.094826
C8 C13 1.510410
C8 C10 1.517512
C8 C9 1.533550
C9 C11 1.525184
C9 H35 1.094423
C9 C12 1.524011
C10 C14 1.386976
C10 C15 1.394641
C11 H37 1.090743
C11 H36 1.092751
C11 H38 1.091061
C12 H40 1.090421
C12 H41 1.091190
C12 H39 1.092952
C14 H42 1.083021
C14 C17 1.389425
C15 C18 1.382253
C15 H43 1.083249
C16 C24 1.462753
C16 C20 1.509950
C16 H44 1.094132
C17 H45 1.082169
C17 C19 1.386113
C18 C19 1.388596
C18 H46 1.082727
C20 C22 1.391990
C20 C21 1.386337
C21 H47 1.083133
C21 C23 1.390551
C22 H48 1.083213
C22 C25 1.384623
C23 C26 1.386693
C25 H49 1.082282
C25 C26 1.387365
C26 H50 1.082779
C27 H51 1.092447
C28 C29 1.387794
C28 C30 1.390093
C29 H52 1.083084
C29 C31 1.387519
C30 C32 1.387362
C30 H53 1.083016
C31 H54 1.082491
C31 C33 1.388041
C32 C33 1.388375
C32 H55 1.082526
C33 H56 1.081994

Solvation input

CPCM Dielectric -0.03862484Eh

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 -1560.11816658 Eh
Nuclear Repulsion 3441.74519757 Eh
Electronic Energy -5001.86336415 Eh
One Electron Energy -8973.81504653 Eh
Two Electron Energy 3971.95168238 Eh
Potential Energy -3113.76303537 Eh
Kinetic Energy 1553.64486879 Eh
Virial Ratio 2.00416652
Dispersion correction -0.036075966 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.15396 -16.85609 0.29787
y -3.80872 3.03725 -0.77147
z -31.34484 30.19494 -1.14990
μ [Debye] 3.60018

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11816658 Eh
Final Single Point Energy -1560.15424254
CPCM Dielectric -0.03862484 Eh
Nuclear Repulsion 3441.74519757 Eh
Dispersion correction -0.036075966 Eh

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