GENERAL INFO

Title: 245-T_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377971
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H5Cl3O3
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 1.716251
Cl2 C10 1.715691
Cl3 C12 1.716156
O4 C7 1.338975
O4 C13 1.398022
O5 C14 1.322782
O5 H19 0.966923
O6 C14 1.198505
C7 C9 1.387401
C7 C8 1.399343
C8 C11 1.378495
C9 H15 1.080729
C9 C10 1.389599
C10 C12 1.385243
C11 C12 1.388735
C11 H16 1.080701
C13 C14 1.512507
C13 H18 1.096856
C13 H17 1.097798

Total SCF energy

Value Units
Total Energy -1914.22191520 Eh
Nuclear Repulsion 1167.93684978 Eh
Electronic Energy -3082.15876498 Eh
One Electron Energy -4956.49619876 Eh
Two Electron Energy 1874.33743378 Eh
Potential Energy -3824.38213285 Eh
Kinetic Energy 1910.16021764 Eh
Virial Ratio 2.00212636
Dispersion correction -0.007831647 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.30602 -14.84092 0.46511
y -4.18063 4.31557 0.13494
z 1.11849 -1.02597 0.09252
μ [Debye] 1.25322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1914.2219152 Eh
Final Single Point Energy -1914.22974685
Nuclear Repulsion 1167.93684978 Eh
Dispersion correction -0.007831647 Eh

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