GENERAL INFO

Title: dicamba_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377873
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 1.722201
Cl2 C9 1.721703
O3 C7 1.347402
O3 C13 1.422218
O4 C12 1.332836
O4 H19 0.967463
O5 C12 1.194368
C6 C7 1.393166
C6 C12 1.495440
C6 C8 1.388452
C7 C9 1.393373
C8 C10 1.384430
C9 C11 1.384194
C10 H14 1.080424
C10 C11 1.383217
C11 H15 1.081041
C13 H16 1.087430
C13 H18 1.091136
C13 H17 1.091147

Total SCF energy

Value Units
Total Energy -1454.60754904 Eh
Nuclear Repulsion 1001.72686731 Eh
Electronic Energy -2456.33441635 Eh
One Electron Energy -3990.26868330 Eh
Two Electron Energy 1533.93426694 Eh
Potential Energy -2905.80186584 Eh
Kinetic Energy 1451.19431680 Eh
Virial Ratio 2.00235202
Dispersion correction -0.008557450 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.36255 2.82699 -0.53556
y 7.08999 -6.90362 0.18637
z -3.63651 2.64355 -0.99296
μ [Debye] 2.90647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.60754904 Eh
Final Single Point Energy -1454.61610649
Nuclear Repulsion 1001.72686731 Eh
Dispersion correction -0.008557450 Eh

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