GENERAL INFO

Title: Flucythrinate_CONF223_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/459969
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 1.354743
F2 C27 1.345987
O3 C16 1.419529
O3 C13 1.341512
O4 C13 1.203003
O5 C27 1.359819
O5 C19 1.377239
O6 C23 1.369210
O6 C28 1.369581
N7 C24 1.150299
C8 C13 1.509150
C8 H34 1.093450
C8 C10 1.517582
C8 C9 1.536370
C9 C11 1.525280
C9 H35 1.093886
C9 C12 1.523258
C10 C14 1.391143
C10 C15 1.391663
C11 H38 1.092115
C11 H36 1.091156
C11 H37 1.090504
C12 H40 1.090113
C12 H39 1.092453
C12 H41 1.090671
C14 C17 1.386098
C14 H42 1.083098
C15 C18 1.387360
C15 H43 1.082573
C16 C24 1.463136
C16 H44 1.094903
C16 C20 1.512289
C17 H45 1.082326
C17 C19 1.385169
C18 H46 1.082133
C18 C19 1.387608
C20 C22 1.386363
C20 C21 1.388796
C21 H47 1.082721
C21 C23 1.384581
C22 C25 1.388158
C22 H48 1.082570
C23 C26 1.389546
C25 H49 1.081521
C25 C26 1.385876
C26 H50 1.082412
C27 H51 1.092077
C28 C30 1.389412
C28 C29 1.389767
C29 H52 1.081682
C29 C31 1.388477
C30 H53 1.082576
C30 C32 1.386343
C31 C33 1.387460
C31 H54 1.081805
C32 C33 1.388169
C32 H55 1.082088
C33 H56 1.081598

Solvation input

CPCM Dielectric -0.04625668Eh

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 -1560.10647892 Eh
Nuclear Repulsion 3473.98607424 Eh
Electronic Energy -5034.09255315 Eh
One Electron Energy -9039.98518923 Eh
Two Electron Energy 4005.89263608 Eh
Potential Energy -3113.73802857 Eh
Kinetic Energy 1553.63154965 Eh
Virial Ratio 2.00416761
Dispersion correction -0.036279756 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.75627 -21.44567 0.31060
y -9.81632 8.37405 -1.44227
z -5.48177 4.18522 -1.29655
μ [Debye] 4.99233

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10647892 Eh
Final Single Point Energy -1560.14275867
CPCM Dielectric -0.04625668 Eh
Nuclear Repulsion 3473.98607424 Eh
Dispersion correction -0.036279756 Eh

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