GENERAL INFO

Title: Flucythrinate_CONF164_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459885
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 1.352192
F2 C27 1.354666
O3 C16 1.423585
O3 C13 1.342448
O4 C13 1.200951
O5 C19 1.385021
O5 C27 1.355047
O6 C28 1.369765
O6 C23 1.363120
N7 C24 1.148394
C8 C10 1.517213
C8 C13 1.509361
C8 H34 1.094748
C8 C9 1.535644
C9 C11 1.525069
C9 H35 1.094518
C9 C12 1.524697
C10 C15 1.392852
C10 C14 1.389641
C11 H36 1.090588
C11 H37 1.091192
C11 H38 1.092707
C12 H40 1.090344
C12 H39 1.092893
C12 H41 1.091224
C14 H42 1.083057
C14 C17 1.386681
C15 H43 1.083181
C15 C18 1.386374
C16 H44 1.094741
C16 C24 1.463869
C16 C20 1.510933
C17 H45 1.082170
C17 C19 1.384096
C18 H46 1.082272
C18 C19 1.385160
C20 C22 1.386534
C20 C21 1.390347
C21 C23 1.385592
C21 H47 1.083973
C22 H48 1.082514
C22 C25 1.388058
C23 C26 1.391288
C25 H49 1.082029
C25 C26 1.385356
C26 H50 1.082733
C27 H51 1.088598
C28 C30 1.389690
C28 C29 1.386925
C29 H52 1.082320
C29 C31 1.387762
C30 C32 1.387450
C30 H53 1.083260
C31 H54 1.082450
C31 C33 1.387743
C32 C33 1.388789
C32 H55 1.082464
C33 H56 1.082039

Solvation input

CPCM Dielectric -0.03608188Eh

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 -1560.11913604 Eh
Nuclear Repulsion 3419.62929738 Eh
Electronic Energy -4979.74843343 Eh
One Electron Energy -8931.47759834 Eh
Two Electron Energy 3951.72916491 Eh
Potential Energy -3113.77771069 Eh
Kinetic Energy 1553.65857465 Eh
Virial Ratio 2.00415829
Dispersion correction -0.034209584 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.05133 -17.85187 -0.80054
y -2.04937 1.72163 -0.32774
z -4.69715 3.65981 -1.03734
μ [Debye] 3.43318

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11913604 Eh
Final Single Point Energy -1560.15334563
CPCM Dielectric -0.03608188 Eh
Nuclear Repulsion 3419.62929738 Eh
Dispersion correction -0.034209584 Eh

Report data Creative Commons License
This HTML file Creative Commons License