GENERAL INFO

Title: Flucythrinate_CONF744_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419241
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 1.356453
F2 C27 1.342596
O3 C16 1.428089
O3 C13 1.343796
O4 C13 1.200951
O5 C27 1.357283
O5 C19 1.371685
O6 C23 1.361636
O6 C28 1.368384
N7 C24 1.148278
C8 H34 1.094719
C8 C13 1.509169
C8 C10 1.518800
C8 C9 1.534136
C9 C11 1.525305
C9 H35 1.094321
C9 C12 1.523839
C10 C15 1.390838
C10 C14 1.390962
C11 H36 1.090424
C11 H38 1.092722
C11 H37 1.091178
C12 H40 1.090468
C12 H41 1.091160
C12 H39 1.092807
C14 H42 1.083120
C14 C17 1.384810
C15 C18 1.387475
C15 H43 1.083156
C16 C24 1.462169
C16 C20 1.509741
C16 H44 1.093854
C17 H45 1.082752
C17 C19 1.387453
C18 C19 1.388125
C18 H46 1.081812
C20 C22 1.390987
C20 C21 1.388001
C21 C23 1.390399
C21 H47 1.082798
C22 H48 1.083231
C22 C25 1.385000
C23 C26 1.387887
C25 H49 1.081955
C25 C26 1.386207
C26 H50 1.082641
C27 H51 1.092833
C28 C29 1.389498
C28 C30 1.388048
C29 H52 1.082979
C29 C31 1.387832
C30 C32 1.387149
C30 H53 1.083026
C31 H54 1.082459
C31 C33 1.388513
C32 H55 1.082481
C32 C33 1.388102
C33 H56 1.082017

Solvation input

CPCM Dielectric -0.03591139Eh

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 -1560.11851763 Eh
Nuclear Repulsion 3413.61802600 Eh
Electronic Energy -4973.73654363 Eh
One Electron Energy -8918.47429752 Eh
Two Electron Energy 3944.73775389 Eh
Potential Energy -3113.75599827 Eh
Kinetic Energy 1553.63748065 Eh
Virial Ratio 2.00417152
Dispersion correction -0.034441772 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.02412 -21.14519 -0.12108
y -3.20820 1.83409 -1.37411
z -23.94003 22.53652 -1.40351
μ [Debye] 5.00203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.11851763 Eh
Final Single Point Energy -1560.1529594
CPCM Dielectric -0.03591139 Eh
Nuclear Repulsion 3413.618026 Eh
Dispersion correction -0.034441772 Eh

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