Title: acifluorfen_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467270
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C14H6ClF3NO5
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 -1

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.722034
F2 C23 1.342442
F3 C23 1.338653
F4 C23 1.338097
O5 C11 1.336301
O5 C12 1.386234
O6 C24 1.234250
O7 C24 1.234049
O8 N10 1.206342
O9 N10 1.202751
N10 C16 1.464127
C11 C17 1.397461
C11 C18 1.393107
C12 C21 1.387499
C12 C15 1.378236
C13 C19 1.388243
C13 C23 1.492035
C13 C20 1.388575
C14 C24 1.553077
C14 C15 1.392676
C14 C16 1.385149
C15 H25 1.082985
C16 C22 1.386428
C17 C19 1.381065
C18 H26 1.081579
C18 C20 1.381820
C19 H27 1.081034
C20 H28 1.081424
C21 H29 1.082453
C21 C22 1.382198
C22 H30 1.082333

Total SCF energy

Value Units
Total Energy -1727.85719046 Eh
Nuclear Repulsion 2118.36323736 Eh
Electronic Energy -3846.22042783 Eh
One Electron Energy -6606.97656979 Eh
Two Electron Energy 2760.75614196 Eh
Potential Energy -3450.63466670 Eh
Kinetic Energy 1722.77747624 Eh
Virial Ratio 2.00294856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

-1

Dipole moment

NUC ELEC TOTAL
x -16.44815 23.79863 7.35048
y -2.86318 3.87219 1.00901
z -1.04418 -1.64049 -2.68467
μ [Debye] 20.05528

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.85719046 Eh
Dispersion correction -0.01446964 Eh
Final Single Point Energy -1727.8716601 Eh
Nuclear Repulsion 2118.36323736 Eh

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