GENERAL INFO

Title: Flucythrinate_CONF203_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419216
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 1.343081
F2 C27 1.355466
O3 C16 1.429776
O3 C13 1.345521
O4 C13 1.202439
O5 C19 1.375821
O5 C27 1.362615
O6 C23 1.362447
O6 C28 1.375027
N7 C24 1.149902
C8 H34 1.094153
C8 C13 1.508775
C8 C10 1.519917
C8 C9 1.532004
C9 C12 1.523649
C9 C11 1.525310
C9 H35 1.093864
C10 C15 1.391715
C10 C14 1.390777
C11 H37 1.092335
C11 H36 1.090650
C11 H38 1.090494
C12 H41 1.092465
C12 H39 1.090268
C12 H40 1.090685
C14 C17 1.388508
C14 H42 1.082769
C15 C18 1.384096
C15 H43 1.082818
C16 C24 1.461041
C16 C20 1.508343
C16 H44 1.093599
C17 C19 1.387836
C17 H45 1.081941
C18 H46 1.082317
C18 C19 1.387281
C20 C22 1.388551
C20 C21 1.390241
C21 H47 1.082333
C21 C23 1.388250
C22 H48 1.082819
C22 C25 1.387267
C23 C26 1.390134
C25 H49 1.081556
C25 C26 1.384623
C26 H50 1.082817
C27 H51 1.090580
C28 C29 1.388594
C28 C30 1.385993
C29 C31 1.387002
C29 H52 1.082879
C30 C32 1.388595
C30 H53 1.083104
C31 C33 1.389379
C31 H54 1.081977
C32 H55 1.081968
C32 C33 1.387720
C33 H56 1.081719

Solvation input

CPCM Dielectric -0.04142429Eh

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 -1560.10552956 Eh
Nuclear Repulsion 3503.19372183 Eh
Electronic Energy -5063.29925139 Eh
One Electron Energy -9096.74916186 Eh
Two Electron Energy 4033.44991046 Eh
Potential Energy -3113.71872116 Eh
Kinetic Energy 1553.61319160 Eh
Virial Ratio 2.00417886
Dispersion correction -0.037103582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.30907 -21.76656 -0.45749
y -8.50029 7.97483 -0.52545
z -20.06546 19.12494 -0.94052
μ [Debye] 2.97507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.10552956 Eh
Final Single Point Energy -1560.14263314
CPCM Dielectric -0.04142429 Eh
Nuclear Repulsion 3503.19372183 Eh
Dispersion correction -0.037103582 Eh

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