GENERAL INFO

Title: dicamba_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377872
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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 C8 1.723717
Cl2 C9 1.720542
O3 C7 1.346012
O3 C13 1.424105
O4 H19 0.967267
O4 C12 1.327332
O5 C12 1.197245
C6 C12 1.495150
C6 C8 1.388074
C6 C7 1.393072
C7 C9 1.393179
C8 C10 1.384480
C9 C11 1.384433
C10 H14 1.080444
C10 C11 1.383437
C11 H15 1.081024
C13 H17 1.090595
C13 H18 1.087310
C13 H16 1.091788

Total SCF energy

Value Units
Total Energy -1454.60892079 Eh
Nuclear Repulsion 1002.18424296 Eh
Electronic Energy -2456.79316375 Eh
One Electron Energy -3991.23503995 Eh
Two Electron Energy 1534.44187620 Eh
Potential Energy -2905.80673970 Eh
Kinetic Energy 1451.19781891 Eh
Virial Ratio 2.00235054
Dispersion correction -0.008566412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.06907 1.96830 -0.10076
y 6.25726 -6.53436 -0.27711
z -2.42794 2.44335 0.01541
μ [Debye] 0.75050

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.60892079 Eh
Final Single Point Energy -1454.6174872
Nuclear Repulsion 1002.18424296 Eh
Dispersion correction -0.008566412 Eh

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