GENERAL INFO

Title: Flucythrinate_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412383
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 1.355895
F2 C27 1.351364
O3 C16 1.427521
O3 C13 1.342866
O4 C13 1.202568
O5 C19 1.387952
O5 C27 1.357724
O6 C23 1.366230
O6 C28 1.373085
N7 C24 1.150029
C8 H34 1.094400
C8 C13 1.508921
C8 C9 1.533041
C8 C10 1.517768
C9 H35 1.094006
C9 C11 1.525238
C9 C12 1.523828
C10 C14 1.392896
C10 C15 1.389244
C11 H38 1.090384
C11 H36 1.090619
C11 H37 1.092312
C12 H41 1.090654
C12 H39 1.092490
C12 H40 1.090271
C14 H42 1.083012
C14 C17 1.385326
C15 H43 1.082690
C15 C18 1.387581
C16 H44 1.093885
C16 C24 1.462382
C16 C20 1.509514
C17 C19 1.385347
C17 H45 1.082178
C18 H46 1.080800
C18 C19 1.385336
C20 C22 1.387111
C20 C21 1.391565
C21 C23 1.386601
C21 H47 1.084124
C22 H48 1.081963
C22 C25 1.388015
C23 C26 1.389753
C25 H49 1.081525
C25 C26 1.384720
C26 H50 1.082494
C27 H51 1.087591
C28 C30 1.389689
C28 C29 1.387452
C29 H52 1.082192
C29 C31 1.387941
C30 C32 1.387462
C30 H53 1.082692
C31 C33 1.387688
C31 H54 1.082018
C32 H55 1.082058
C32 C33 1.388707
C33 H56 1.081659

Solvation input

CPCM Dielectric -0.04187889Eh

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 -1560.10483397 Eh
Nuclear Repulsion 3509.73781558 Eh
Electronic Energy -5069.84264955 Eh
One Electron Energy -9111.89560717 Eh
Two Electron Energy 4042.05295762 Eh
Potential Energy -3113.74636206 Eh
Kinetic Energy 1553.64152809 Eh
Virial Ratio 2.00416010
Dispersion correction -0.036973737 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.40312 -21.55300 -0.14988
y -5.57940 4.89872 -0.68068
z 5.42062 -6.20953 -0.78891
μ [Debye] 2.67574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10483397 Eh
Final Single Point Energy -1560.1418077
CPCM Dielectric -0.04187889 Eh
Nuclear Repulsion 3509.73781558 Eh
Dispersion correction -0.036973737 Eh

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