GENERAL INFO

Title: 24-DB_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378026
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
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 1.719856
Cl2 C15 1.727234
O3 C9 1.338441
O3 C7 1.410254
O4 H25 0.966241
O4 C10 1.337418
O5 C10 1.198282
C6 C7 1.514811
C6 H17 1.091096
C6 H16 1.091104
C6 C8 1.520248
C7 H18 1.098187
C7 H19 1.098138
C8 H20 1.094990
C8 H21 1.095033
C8 C10 1.506644
C9 C11 1.399484
C9 C12 1.390427
C11 C13 1.380960
C12 H22 1.081128
C12 C14 1.387942
C13 H23 1.080787
C13 C15 1.387130
C14 H24 1.080847
C14 C15 1.380836

Total SCF energy

Value Units
Total Energy -1533.25893778 Eh
Nuclear Repulsion 1118.08411527 Eh
Electronic Energy -2651.34305305 Eh
One Electron Energy -4326.85353090 Eh
Two Electron Energy 1675.51047785 Eh
Potential Energy -3062.64990506 Eh
Kinetic Energy 1529.39096728 Eh
Virial Ratio 2.00252909
Dispersion correction -0.009585305 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.35915 -22.48232 0.87683
y -10.28336 8.91108 -1.37229
z 6.77906 -6.35019 0.42887
μ [Debye] 4.28044

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25893778 Eh
Final Single Point Energy -1533.26852309
Nuclear Repulsion 1118.08411527 Eh
Dispersion correction -0.009585305 Eh

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