GENERAL INFO

Title: Flucythrinate_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412473
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 1.358338
F2 C27 1.349935
O3 C16 1.421798
O3 C13 1.340583
O4 C13 1.201400
O5 C19 1.380207
O5 C27 1.353449
O6 C28 1.369921
O6 C23 1.360898
N7 C24 1.148386
C8 H34 1.094603
C8 C9 1.536810
C8 C10 1.516487
C8 C13 1.509143
C9 H35 1.094421
C9 C12 1.524254
C9 C11 1.525434
C10 C15 1.392690
C10 C14 1.388776
C11 H37 1.090680
C11 H36 1.092632
C11 H38 1.091042
C12 H39 1.092882
C12 H40 1.090311
C12 H41 1.091044
C14 C17 1.388570
C14 H42 1.083077
C15 H43 1.082944
C15 C18 1.383917
C16 C20 1.510485
C16 H44 1.094860
C16 C24 1.464579
C17 H45 1.080354
C17 C19 1.387052
C18 H46 1.082627
C18 C19 1.386944
C20 C21 1.390806
C20 C22 1.385937
C21 H47 1.083466
C21 C23 1.387373
C22 H48 1.082498
C22 C25 1.388323
C23 C26 1.391040
C25 H49 1.081981
C25 C26 1.383877
C26 H50 1.082807
C27 H51 1.088650
C28 C29 1.386626
C28 C30 1.389901
C29 C31 1.387578
C29 H52 1.081841
C30 H53 1.082996
C30 C32 1.387407
C31 C33 1.387535
C31 H54 1.082140
C32 H55 1.082404
C32 C33 1.388810
C33 H56 1.082041

Solvation input

CPCM Dielectric -0.03481023Eh

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 -1560.11866701 Eh
Nuclear Repulsion 3465.99469508 Eh
Electronic Energy -5026.11336210 Eh
One Electron Energy -9024.00830965 Eh
Two Electron Energy 3997.89494756 Eh
Potential Energy -3113.76663447 Eh
Kinetic Energy 1553.64796746 Eh
Virial Ratio 2.00416484
Dispersion correction -0.035039887 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.07180 -22.23304 -0.16124
y -6.82595 5.88939 -0.93656
z 1.87725 -2.78766 -0.91041
μ [Debye] 3.34513

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11866701 Eh
Final Single Point Energy -1560.1537069
CPCM Dielectric -0.03481023 Eh
Nuclear Repulsion 3465.99469508 Eh
Dispersion correction -0.035039887 Eh

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