GENERAL INFO

Title: quinoxyfen_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397403
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C15H8Cl2FNO
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
H1 C18 1.081562
C2 C3 1.366793
C2 H22 1.081259
C2 C5 1.403611
C3 C4 1.420509
C3 O14 1.354027
C4 C6 1.427251
C4 C7 1.420777
C5 N28 1.300871
C5 H8 1.084751
C6 C13 1.410550
C6 N28 1.349865
C7 Cl26 1.724059
C7 C10 1.367870
H9 C13 1.080299
C10 C12 1.404125
C10 H11 1.080450
C12 C13 1.361493
C12 Cl27 1.721803
O14 C15 1.366575
C15 C17 1.386109
C15 C18 1.388492
C16 C19 1.382579
C16 F25 1.338293
C16 C20 1.378481
C17 H21 1.081728
C17 C20 1.388949
C18 C19 1.382774
C19 H23 1.081459
C20 H24 1.081464

Total SCF energy

Value Units
Total Energy -1726.70157236 Eh
Nuclear Repulsion 1701.96466777 Eh
Electronic Energy -3428.66624013 Eh
One Electron Energy -5751.81775498 Eh
Two Electron Energy 2323.15151485 Eh
Potential Energy -3448.89038461 Eh
Kinetic Energy 1722.18881226 Eh
Virial Ratio 2.00262036
Dispersion correction -0.014077502 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.88139 7.58485 -0.29655
y 10.84419 -10.35825 0.48594
z -1.75611 1.89431 0.13821
μ [Debye] 1.48903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1726.70157236 Eh
Final Single Point Energy -1726.71564986
Nuclear Repulsion 1701.96466777 Eh
Dispersion correction -0.014077502 Eh

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