GENERAL INFO

Title: 245-T_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377972
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 1.717108
Cl2 C10 1.715819
Cl3 C12 1.716430
O4 C7 1.341824
O4 C13 1.396894
O5 C14 1.325762
O5 H19 0.966994
O6 C14 1.198008
C7 C8 1.397972
C7 C9 1.387282
C8 C11 1.378978
C9 H15 1.081247
C9 C10 1.389182
C10 C12 1.385696
C11 C12 1.387994
C11 H16 1.080674
C13 H18 1.092282
C13 C14 1.519230
C13 H17 1.094872

Total SCF energy

Value Units
Total Energy -1914.22278710 Eh
Nuclear Repulsion 1197.59541084 Eh
Electronic Energy -3111.81819794 Eh
One Electron Energy -5015.84038854 Eh
Two Electron Energy 1904.02219059 Eh
Potential Energy -3824.38324468 Eh
Kinetic Energy 1910.16045758 Eh
Virial Ratio 2.00212670
Dispersion correction -0.008673374 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.45306 -13.91177 0.54129
y -2.46618 2.63985 0.17366
z -0.81314 0.94619 0.13304
μ [Debye] 1.48397

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1914.2227871 Eh
Final Single Point Energy -1914.23146048
Nuclear Repulsion 1197.59541084 Eh
Dispersion correction -0.008673374 Eh

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