GENERAL INFO

Title: quinoxyfen_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397402
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 1.081465
C2 C3 1.366745
C2 H22 1.081213
C2 C5 1.403706
C3 C4 1.420827
C3 O14 1.354050
C4 C6 1.427151
C4 C7 1.420651
C5 N28 1.300935
C5 H8 1.084626
C6 C13 1.410475
C6 N28 1.350127
C7 Cl26 1.723893
C7 C10 1.367910
H9 C13 1.080203
C10 H11 1.080374
C10 C12 1.403884
C12 C13 1.361566
C12 Cl27 1.721799
O14 C15 1.366498
C15 C17 1.386067
C15 C18 1.388377
C16 C19 1.382897
C16 F25 1.338531
C16 C20 1.378420
C17 H21 1.081626
C17 C20 1.388759
C18 C19 1.382756
C19 H23 1.081343
C20 H24 1.081377

Total SCF energy

Value Units
Total Energy -1726.70149555 Eh
Nuclear Repulsion 1704.42294550 Eh
Electronic Energy -3431.12444105 Eh
One Electron Energy -5756.73214835 Eh
Two Electron Energy 2325.60770730 Eh
Potential Energy -3448.89220681 Eh
Kinetic Energy 1722.19071126 Eh
Virial Ratio 2.00261921
Dispersion correction -0.014130711 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.88930 7.59621 -0.29309
y 10.89472 -10.41470 0.48002
z -0.85275 1.03770 0.18495
μ [Debye] 1.50489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1726.70149555 Eh
Final Single Point Energy -1726.71562626
Nuclear Repulsion 1704.4229455 Eh
Dispersion correction -0.014130711 Eh

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