GENERAL INFO

Title: Flucythrinate_CONF371_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459910
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 1.340943
F2 C27 1.354472
O3 C13 1.342611
O3 C16 1.420387
O4 C13 1.201022
O5 C19 1.369500
O5 C27 1.357346
O6 C28 1.371203
O6 C23 1.361837
N7 C24 1.148313
C8 C13 1.510326
C8 H34 1.094612
C8 C10 1.516251
C8 C9 1.534648
C9 C12 1.524106
C9 H35 1.094283
C9 C11 1.524984
C10 C15 1.386416
C10 C14 1.393956
C11 H36 1.091027
C11 H37 1.092706
C11 H38 1.090702
C12 H39 1.092962
C12 H41 1.091051
C12 H40 1.090302
C14 H42 1.083054
C14 C17 1.381855
C15 H43 1.083118
C15 C18 1.389757
C16 C24 1.463816
C16 C20 1.513261
C16 H44 1.095158
C17 H45 1.082755
C17 C19 1.389545
C18 H46 1.081548
C18 C19 1.386890
C20 C22 1.387467
C20 C21 1.389125
C21 C23 1.387564
C21 H47 1.083747
C22 H48 1.082727
C22 C25 1.387284
C23 C26 1.390783
C25 H49 1.082129
C25 C26 1.386051
C26 H50 1.082562
C27 H51 1.093107
C28 C30 1.389076
C28 C29 1.386332
C29 H52 1.082228
C29 C31 1.388091
C30 C32 1.386977
C30 H53 1.083165
C31 H54 1.082393
C31 C33 1.387682
C32 C33 1.388959
C32 H55 1.082512
C33 H56 1.081981

Solvation input

CPCM Dielectric -0.03826275Eh

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 -1560.12040277 Eh
Nuclear Repulsion 3445.24980327 Eh
Electronic Energy -5005.37020604 Eh
One Electron Energy -8982.71109454 Eh
Two Electron Energy 3977.34088850 Eh
Potential Energy -3113.76739554 Eh
Kinetic Energy 1553.64699277 Eh
Virial Ratio 2.00416659
Dispersion correction -0.034636651 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.92855 -22.89599 0.03256
y -8.46461 7.33059 -1.13402
z -9.10170 8.26899 -0.83271
μ [Debye] 3.57705

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12040277 Eh
Final Single Point Energy -1560.15503942
CPCM Dielectric -0.03826275 Eh
Nuclear Repulsion 3445.24980327 Eh
Dispersion correction -0.034636651 Eh

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