GENERAL INFO

Title: METHYL_26_DICHLORONICOTINATE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285882
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H6Cl2NO2
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
Cl1 C8 1.735878
Cl2 C11 1.695707
O3 C12 1.459680
O3 C10 1.273606
O4 C10 1.280783
O4 H18 0.983674
N5 C11 1.323238
N5 C8 1.302051
C6 C10 1.451184
C6 C7 1.406795
C6 C8 1.405620
C7 C9 1.369098
C7 H13 1.080881
C9 C11 1.396621
C9 H14 1.079661
C12 H15 1.086478
C12 H16 1.086478
C12 H17 1.082954

Total SCF energy

Value Units
Total Energy -1395.76126510 Eh
Nuclear Repulsion 864.39289662 Eh
Electronic Energy -2260.15416172 Eh
One Electron Energy -3617.44529942 Eh
Two Electron Energy 1357.29113770 Eh
Potential Energy -2787.88239697 Eh
Kinetic Energy 1392.12113187 Eh
Virial Ratio 2.00261481
Dispersion correction -0.006433617 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -18.26606 15.35684 -2.90921
y -9.73746 8.48801 -1.24945
z -0.00068 0.00058 -0.00010
μ [Debye] 8.04777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.7612651 Eh
Final Single Point Energy -1395.76976402
Nuclear Repulsion 864.39289662 Eh
Zero point vibrational energy 0.12622699 Eh
Dispersion correction -0.006433617 Eh
Total enthalpy -1395.63165468 Eh
Final Gibbs free energy -1395.68072284 Eh

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