GENERAL INFO

Title: Flucythrinate_CONF581_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412436
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 1.356370
F2 C27 1.340020
O3 C16 1.429530
O3 C13 1.341822
O4 C13 1.201473
O5 C19 1.370596
O5 C27 1.358032
O6 C28 1.366843
O6 C23 1.363175
N7 C24 1.148311
C8 C10 1.518454
C8 H34 1.094272
C8 C13 1.511900
C8 C9 1.533987
C9 C12 1.523975
C9 C11 1.525401
C9 H35 1.094255
C10 C14 1.391059
C10 C15 1.390285
C11 H36 1.092674
C11 H38 1.090875
C11 H37 1.090678
C12 H39 1.090525
C12 H41 1.092861
C12 H40 1.091138
C14 C17 1.384406
C14 H42 1.083023
C15 H43 1.083054
C15 C18 1.386890
C16 C24 1.462365
C16 C20 1.509741
C16 H44 1.093951
C17 H45 1.082716
C17 C19 1.387944
C18 C19 1.388585
C18 H46 1.081400
C20 C22 1.391189
C20 C21 1.387789
C21 H47 1.083049
C21 C23 1.390825
C22 H48 1.083170
C22 C25 1.384328
C23 C26 1.387529
C25 H49 1.081933
C25 C26 1.386497
C26 H50 1.082447
C27 H51 1.092551
C28 C30 1.390419
C28 C29 1.389316
C29 C31 1.386605
C29 H52 1.083625
C30 C32 1.388412
C30 H53 1.082699
C31 H54 1.082583
C31 C33 1.388894
C32 C33 1.387963
C32 H55 1.082986
C33 H56 1.082190

Solvation input

CPCM Dielectric -0.03696576Eh

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 -1560.11743020 Eh
Nuclear Repulsion 3481.67752487 Eh
Electronic Energy -5041.79495507 Eh
One Electron Energy -9054.32502839 Eh
Two Electron Energy 4012.53007332 Eh
Potential Energy -3113.74934194 Eh
Kinetic Energy 1553.63191174 Eh
Virial Ratio 2.00417442
Dispersion correction -0.036311839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.30801 -19.67949 -0.37149
y -10.41361 8.44236 -1.97125
z -25.34818 23.99409 -1.35409
μ [Debye] 6.15167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.1174302 Eh
Final Single Point Energy -1560.15374204
CPCM Dielectric -0.03696576 Eh
Nuclear Repulsion 3481.67752487 Eh
Dispersion correction -0.036311839 Eh

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