GENERAL INFO

Title: chlorthaldimethyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378551
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H6Cl4O4
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 C11 1.712545
Cl2 C12 1.712179
Cl3 C13 1.712165
Cl4 C14 1.712496
O5 C17 1.425618
O5 C15 1.320955
O6 C16 1.320937
O6 C18 1.425547
O7 C15 1.193855
O8 C16 1.193950
C9 C11 1.386074
C9 C15 1.501333
C9 C13 1.386089
C10 C16 1.501377
C10 C12 1.386030
C10 C14 1.386104
C11 C12 1.389567
C13 C14 1.389948
C17 H20 1.089770
C17 H21 1.089870
C17 H19 1.085769
C18 H22 1.085753
C18 H23 1.089805
C18 H24 1.089756

Total SCF energy

Value Units
Total Energy -2526.48653539 Eh
Nuclear Repulsion 1916.98230903 Eh
Electronic Energy -4443.46884442 Eh
One Electron Energy -7293.49260985 Eh
Two Electron Energy 2850.02376543 Eh
Potential Energy -5047.80839331 Eh
Kinetic Energy 2521.32185792 Eh
Virial Ratio 2.00204840
Dispersion correction -0.012549817 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.01340 -0.01076 0.00264
y -0.80623 0.62441 -0.18182
z 7.28051 -5.78469 1.49582
μ [Debye] 3.83006

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2526.48653539 Eh
Final Single Point Energy -2526.49908521
Nuclear Repulsion 1916.98230903 Eh
Dispersion correction -0.012549817 Eh

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