GENERAL INFO

Title: Flucythrinate_CONF757_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459940
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 1.356495
F2 C27 1.342761
O3 C16 1.427103
O3 C13 1.342980
O4 C13 1.201167
O5 C19 1.371520
O5 C27 1.357631
O6 C23 1.361831
O6 C28 1.368393
N7 C24 1.148282
C8 C10 1.518260
C8 H34 1.094851
C8 C13 1.509175
C8 C9 1.533899
C9 C12 1.523848
C9 C11 1.525224
C9 H35 1.094238
C10 C15 1.390564
C10 C14 1.390874
C11 H37 1.092704
C11 H36 1.091144
C11 H38 1.090456
C12 H40 1.090447
C12 H39 1.092789
C12 H41 1.091138
C14 C17 1.384913
C14 H42 1.083222
C15 H43 1.083024
C15 C18 1.387280
C16 C24 1.462516
C16 C20 1.509465
C16 H44 1.094018
C17 H45 1.082852
C17 C19 1.387566
C18 C19 1.388051
C18 H46 1.081615
C20 C22 1.391315
C20 C21 1.387244
C21 C23 1.390605
C21 H47 1.082914
C22 H48 1.083096
C22 C25 1.384831
C23 C26 1.387472
C25 H49 1.081916
C25 C26 1.386622
C26 H50 1.082660
C27 H51 1.092862
C28 C30 1.389472
C28 C29 1.387575
C29 C31 1.387205
C29 H52 1.082744
C30 H53 1.082842
C30 C32 1.387651
C31 H54 1.082316
C31 C33 1.387829
C32 H55 1.082315
C32 C33 1.388325
C33 H56 1.081966

Solvation input

CPCM Dielectric -0.03601105Eh

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 -1560.11875923 Eh
Nuclear Repulsion 3400.72154432 Eh
Electronic Energy -4960.84030354 Eh
One Electron Energy -8892.63891810 Eh
Two Electron Energy 3931.79861455 Eh
Potential Energy -3113.76563570 Eh
Kinetic Energy 1553.64687647 Eh
Virial Ratio 2.00416561
Dispersion correction -0.034197602 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.43579 -20.54952 -0.11374
y -3.26583 1.88733 -1.37849
z -24.48644 23.11939 -1.36705
μ [Debye] 4.94314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11875923 Eh
Final Single Point Energy -1560.15295683
CPCM Dielectric -0.03601105 Eh
Nuclear Repulsion 3400.72154432 Eh
Dispersion correction -0.034197602 Eh

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