GENERAL INFO

Title: Flucythrinate_CONF324_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419274
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 1.355823
F2 C27 1.342289
O3 C13 1.344013
O3 C16 1.428011
O4 C13 1.200603
O5 C27 1.357719
O5 C19 1.371482
O6 C28 1.369801
O6 C23 1.359355
N7 C24 1.148326
C8 C13 1.512227
C8 C9 1.532855
C8 H34 1.094694
C8 C10 1.518664
C9 C12 1.524169
C9 C11 1.525500
C9 H35 1.094088
C10 C14 1.393950
C10 C15 1.388017
C11 H38 1.090735
C11 H36 1.091084
C11 H37 1.092813
C12 H41 1.090388
C12 H40 1.092899
C12 H39 1.091098
C14 H42 1.083090
C14 C17 1.383145
C15 H43 1.082968
C15 C18 1.388678
C16 C20 1.509265
C16 H44 1.094051
C16 C24 1.462389
C17 C19 1.388416
C17 H45 1.082489
C18 H46 1.081925
C18 C19 1.386406
C20 C22 1.389078
C20 C21 1.389074
C21 C23 1.388354
C21 H47 1.083685
C22 H48 1.082726
C22 C25 1.386391
C23 C26 1.390270
C25 H49 1.081963
C25 C26 1.386305
C26 H50 1.082446
C27 H51 1.091868
C28 C30 1.389481
C28 C29 1.386725
C29 H52 1.082446
C29 C31 1.387358
C30 H53 1.082933
C30 C32 1.387443
C31 H54 1.082317
C31 C33 1.387654
C32 H55 1.082382
C32 C33 1.388511
C33 H56 1.082028

Solvation input

CPCM Dielectric -0.03633584Eh

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 -1560.11755922 Eh
Nuclear Repulsion 3480.59006050 Eh
Electronic Energy -5040.70761972 Eh
One Electron Energy -9051.77477917 Eh
Two Electron Energy 4011.06715945 Eh
Potential Energy -3113.76236874 Eh
Kinetic Energy 1553.64480953 Eh
Virial Ratio 2.00416617
Dispersion correction -0.036927154 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.04296 -19.92449 -0.88153
y -11.44539 11.06890 -0.37650
z -9.70527 9.91042 0.20515
μ [Debye] 2.49164

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11755922 Eh
Final Single Point Energy -1560.15448637
CPCM Dielectric -0.03633584 Eh
Nuclear Repulsion 3480.5900605 Eh
Dispersion correction -0.036927154 Eh

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