GENERAL INFO

Title: 245-T_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377973
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 1.717168
Cl2 C10 1.716548
Cl3 C12 1.716857
O4 C7 1.342641
O4 C13 1.392619
O5 C14 1.334390
O5 H19 0.966632
O6 C14 1.193092
C7 C8 1.397372
C7 C9 1.386526
C8 C11 1.379200
C9 H15 1.080729
C9 C10 1.388295
C10 C12 1.385658
C11 C12 1.387504
C11 H16 1.080633
C13 H18 1.092226
C13 C14 1.518007
C13 H17 1.096623

Total SCF energy

Value Units
Total Energy -1914.22326707 Eh
Nuclear Repulsion 1194.22695680 Eh
Electronic Energy -3108.45022387 Eh
One Electron Energy -5009.43528706 Eh
Two Electron Energy 1900.98506319 Eh
Potential Energy -3824.38247007 Eh
Kinetic Energy 1910.15920300 Eh
Virial Ratio 2.00212760
Dispersion correction -0.008520938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.48199 -14.30097 1.18102
y -3.74786 3.07718 -0.67068
z -1.90585 1.34677 -0.55908
μ [Debye] 3.73325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1914.22326707 Eh
Final Single Point Energy -1914.23178801
Nuclear Repulsion 1194.2269568 Eh
Dispersion correction -0.008520938 Eh

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