GENERAL INFO

Title: Flucythrinate_CONF202_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459963
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 1.343244
F2 C27 1.356098
O3 C16 1.429806
O3 C13 1.345007
O4 C13 1.202525
O5 C19 1.376027
O5 C27 1.362328
O6 C23 1.361981
O6 C28 1.374976
N7 C24 1.149848
C8 H34 1.094141
C8 C13 1.508940
C8 C10 1.519901
C8 C9 1.531848
C9 C12 1.523685
C9 C11 1.525124
C9 H35 1.093816
C10 C15 1.391677
C10 C14 1.390728
C11 H38 1.092295
C11 H37 1.090658
C11 H36 1.090474
C12 H41 1.092456
C12 H39 1.090287
C12 H40 1.090685
C14 C17 1.388256
C14 H42 1.082738
C15 C18 1.384260
C15 H43 1.082810
C16 C24 1.461231
C16 C20 1.508363
C16 H44 1.093662
C17 C19 1.387777
C17 H45 1.081742
C18 H46 1.082306
C18 C19 1.387092
C20 C22 1.388310
C20 C21 1.390582
C21 H47 1.082221
C21 C23 1.388186
C22 H48 1.082770
C22 C25 1.387541
C23 C26 1.390502
C25 H49 1.081572
C25 C26 1.384365
C26 H50 1.082824
C27 H51 1.090571
C28 C29 1.388641
C28 C30 1.385885
C29 C31 1.387028
C29 H52 1.082902
C30 C32 1.388548
C30 H53 1.082889
C31 C33 1.389412
C31 H54 1.081946
C32 H55 1.081946
C32 C33 1.387588
C33 H56 1.081716

Solvation input

CPCM Dielectric -0.04158795Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.10541175 Eh
Nuclear Repulsion 3508.69931494 Eh
Electronic Energy -5068.80472668 Eh
One Electron Energy -9107.74864827 Eh
Two Electron Energy 4038.94392159 Eh
Potential Energy -3113.72151907 Eh
Kinetic Energy 1553.61610732 Eh
Virial Ratio 2.00417690
Dispersion correction -0.037268961 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.20227 -21.67061 -0.46833
y -8.81118 8.27185 -0.53932
z -20.25617 19.28861 -0.96756
μ [Debye] 3.05691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10541175 Eh
Final Single Point Energy -1560.14268071
CPCM Dielectric -0.04158795 Eh
Nuclear Repulsion 3508.69931494 Eh
Dispersion correction -0.037268961 Eh

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