GENERAL INFO

Title: Flucythrinate_CONF326_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419273
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 1.342124
F2 C27 1.356664
O3 C13 1.342182
O3 C16 1.421633
O4 C13 1.200517
O5 C27 1.357691
O5 C19 1.373792
O6 C28 1.372549
O6 C23 1.362090
N7 C24 1.148356
C8 C13 1.511825
C8 C10 1.515083
C8 H34 1.095806
C8 C9 1.537545
C9 H35 1.094518
C9 C12 1.524792
C9 C11 1.525538
C10 C14 1.390334
C10 C15 1.390356
C11 H38 1.091188
C11 H36 1.092678
C11 H37 1.089886
C12 H40 1.090057
C12 H41 1.091135
C12 H39 1.092929
C14 H42 1.083212
C14 C17 1.384998
C15 C18 1.387863
C15 H43 1.083651
C16 C20 1.511928
C16 C24 1.464059
C16 H44 1.095067
C17 H45 1.082747
C17 C19 1.387093
C18 H46 1.081527
C18 C19 1.388260
C20 C22 1.387242
C20 C21 1.388419
C21 C23 1.388120
C21 H47 1.084020
C22 C25 1.386358
C22 H48 1.082476
C23 C26 1.390801
C25 H49 1.082022
C25 C26 1.386101
C26 H50 1.082242
C27 H51 1.092358
C28 C30 1.388659
C28 C29 1.385693
C29 H52 1.082990
C29 C31 1.389041
C30 H53 1.083253
C30 C32 1.386553
C31 H54 1.082278
C31 C33 1.387367
C32 H55 1.082346
C32 C33 1.389316
C33 H56 1.081986

Solvation input

CPCM Dielectric -0.03639225Eh

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 -1560.11971291 Eh
Nuclear Repulsion 3402.59490983 Eh
Electronic Energy -4962.71462274 Eh
One Electron Energy -8896.13811219 Eh
Two Electron Energy 3933.42348945 Eh
Potential Energy -3113.76222629 Eh
Kinetic Energy 1553.64251337 Eh
Virial Ratio 2.00416904
Dispersion correction -0.033682128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.67566 -22.31848 0.35718
y -3.96901 4.37162 0.40261
z -14.09223 12.55571 -1.53652
μ [Debye] 4.13819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11971291 Eh
Final Single Point Energy -1560.15339504
CPCM Dielectric -0.03639225 Eh
Nuclear Repulsion 3402.59490983 Eh
Dispersion correction -0.033682128 Eh

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