GENERAL INFO

Title: triclopyr_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377720
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 1.711964
Cl2 C12 1.712418
Cl3 C13 1.715458
O4 C8 1.328661
O4 C10 1.402820
O5 C14 1.332844
O5 H18 0.966449
O6 C14 1.194127
N7 C13 1.313166
N7 C8 1.309729
C8 C9 1.399783
C9 C11 1.376178
C10 H16 1.091580
C10 C14 1.515172
C10 H15 1.092941
C11 H17 1.081066
C11 C12 1.390348
C12 C13 1.385820

Total SCF energy

Value Units
Total Energy -1930.27714174 Eh
Nuclear Repulsion 1213.18951790 Eh
Electronic Energy -3143.46665964 Eh
One Electron Energy -5069.65419502 Eh
Two Electron Energy 1926.18753538 Eh
Potential Energy -3856.50305769 Eh
Kinetic Energy 1926.22591595 Eh
Virial Ratio 2.00210319
Dispersion correction -0.007943977 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.74029 13.14396 -0.59633
y 2.53273 -2.37471 0.15802
z -1.05232 0.63464 -0.41768
μ [Debye] 1.89367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1930.27714174 Eh
Final Single Point Energy -1930.28508572
Nuclear Repulsion 1213.1895179 Eh
Dispersion correction -0.007943977 Eh

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