GENERAL INFO

Title: Quinoxyfen_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285172
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C15H9Cl2FNO
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
F1 C2 1.332352
C2 C3 1.384280
C2 C20 1.379656
C3 C4 1.382090
C3 H21 1.081082
C4 C5 1.382187
C4 H22 1.081273
C5 O6 1.402040
C5 C19 1.380760
O6 C7 1.323390
C7 C18 1.431205
C7 C8 1.391970
C8 C9 1.369131
C8 H23 1.079294
C9 N10 1.329507
C9 H24 1.081090
N10 C11 1.370833
N10 H29 1.009114
C11 C18 1.418228
C11 C12 1.397154
C12 C13 1.368357
C12 H25 1.081725
C13 Cl14 1.706119
C13 C15 1.403948
C15 C16 1.367036
C15 H26 1.080559
C16 Cl17 1.710841
C16 C18 1.429339
C19 C20 1.387717
C19 H27 1.082078
C20 H28 1.080970

Total SCF energy

Value Units
Total Energy -1727.07124461 Eh
Nuclear Repulsion 1727.27846860 Eh
Electronic Energy -3454.34971321 Eh
One Electron Energy -5781.58793117 Eh
Two Electron Energy 2327.23821796 Eh
Potential Energy -3448.85287813 Eh
Kinetic Energy 1721.78163353 Eh
Virial Ratio 2.00307217
Dispersion correction -0.014911362 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.19710 4.79354 2.59644
y 14.16872 -11.26636 2.90236
z -4.02656 3.34304 -0.68353
μ [Debye] 10.04973

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1727.07124461 Eh
Final Single Point Energy -1727.0891135
Nuclear Repulsion 1727.2784686 Eh
Zero point vibrational energy 0.20876438 Eh
Dispersion correction -0.014911362 Eh
Total enthalpy -1726.86371592 Eh
Final Gibbs free energy -1726.92290679 Eh

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