GENERAL INFO

Title: METHYL_26_DICHLORONICOTINATE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285883
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C7H6Cl2NO2
Calculation type: Geometry optimization
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 1.682539
Cl2 C11 1.686130
O3 C12 1.442742
O3 C10 1.320734
O4 C10 1.195244
N5 C8 1.351938
N5 C11 1.346798
N5 H18 1.014288
C6 C10 1.511263
C6 C7 1.394499
C6 C8 1.386560
C7 C9 1.384458
C7 H13 1.081605
C9 C11 1.373754
C9 H14 1.079601
C12 H16 1.087507
C12 H15 1.087423
C12 H17 1.084136

Total SCF energy

Value Units
Total Energy -1395.77664515 Eh
Nuclear Repulsion 871.23151427 Eh
Electronic Energy -2267.00815942 Eh
One Electron Energy -3631.02807747 Eh
Two Electron Energy 1364.01991805 Eh
Potential Energy -2788.32779369 Eh
Kinetic Energy 1392.55114854 Eh
Virial Ratio 2.00231625
Dispersion correction -0.006508257 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 14.56181 -15.70616 -1.14436
y -9.75120 8.72814 -1.02306
z -0.12419 0.20331 0.07912
μ [Debye] 3.90682

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1395.77664515 Eh
Final Single Point Energy -1395.78325528
Nuclear Repulsion 871.23151427 Eh
Zero point vibrational energy 0.12711394 Eh
Dispersion correction -0.006508257 Eh
Total enthalpy -1395.64496778 Eh
Final Gibbs free energy -1395.69267367 Eh

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