GENERAL INFO

Title: triclopyr_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377719
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H4Cl3NO3
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
Cl1 C9 1.712171
Cl2 C12 1.712447
Cl3 C13 1.713722
O4 C8 1.327691
O4 C10 1.407768
O5 C14 1.328205
O5 H18 0.966642
O6 C14 1.196835
N7 C13 1.314342
N7 C8 1.310126
C8 C9 1.400106
C9 C11 1.376188
C10 H16 1.091177
C10 C14 1.515116
C10 H15 1.091890
C11 H17 1.081077
C11 C12 1.390506
C12 C13 1.386049

Total SCF energy

Value Units
Total Energy -1930.27580136 Eh
Nuclear Repulsion 1215.27057089 Eh
Electronic Energy -3145.54637226 Eh
One Electron Energy -5073.49043194 Eh
Two Electron Energy 1927.94405968 Eh
Potential Energy -3856.50343882 Eh
Kinetic Energy 1926.22763745 Eh
Virial Ratio 2.00210160
Dispersion correction -0.008073010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.82738 12.86302 0.03564
y 1.06432 -1.78018 -0.71586
z -0.01388 0.25254 0.23866
μ [Debye] 1.92017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1930.27580136 Eh
Final Single Point Energy -1930.28387437
Nuclear Repulsion 1215.27057089 Eh
Dispersion correction -0.008073010 Eh

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