GENERAL INFO

Title: 24-D_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378045
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 C7 1.718316
Cl2 C12 1.726209
O3 C6 1.341896
O3 C11 1.396513
O4 C13 1.322987
O4 H19 0.966809
O5 C13 1.198836
C6 C7 1.398818
C6 C8 1.389464
C7 C9 1.380825
C8 C10 1.388112
C8 H14 1.081309
C9 C12 1.387304
C9 H17 1.080678
C10 C12 1.380709
C10 H18 1.080655
C11 H16 1.098286
C11 H15 1.096773
C11 C13 1.512347

Total SCF energy

Value Units
Total Energy -1454.61448951 Eh
Nuclear Repulsion 939.69250207 Eh
Electronic Energy -2394.30699158 Eh
One Electron Energy -3866.10454423 Eh
Two Electron Energy 1471.79755266 Eh
Potential Energy -2905.79818971 Eh
Kinetic Energy 1451.18370020 Eh
Virial Ratio 2.00236413
Dispersion correction -0.007173694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.38275 10.11674 -0.26601
y 7.66980 -7.39372 0.27608
z 1.08763 -1.12409 -0.03646
μ [Debye] 0.97888

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.61448951 Eh
Final Single Point Energy -1454.62166321
Nuclear Repulsion 939.69250207 Eh
Dispersion correction -0.007173694 Eh

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