GENERAL INFO

Title: 24-DB_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378034
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 1.721694
Cl2 C15 1.727262
O3 C9 1.340635
O3 C7 1.418454
O4 H25 0.966293
O4 C10 1.333560
O5 C10 1.202054
C6 H16 1.092345
C6 C7 1.520456
C6 C8 1.522076
C6 H17 1.091966
C7 H18 1.090465
C7 H19 1.089968
C8 H20 1.094823
C8 H21 1.092573
C8 C10 1.505054
C9 C12 1.391604
C9 C11 1.399308
C11 C13 1.382403
C12 H22 1.080344
C12 C14 1.386352
C13 C15 1.385340
C13 H23 1.080683
C14 H24 1.080830
C14 C15 1.382105

Total SCF energy

Value Units
Total Energy -1533.25657922 Eh
Nuclear Repulsion 1220.23379616 Eh
Electronic Energy -2753.49037538 Eh
One Electron Energy -4531.31611954 Eh
Two Electron Energy 1777.82574416 Eh
Potential Energy -3062.65269897 Eh
Kinetic Energy 1529.39611975 Eh
Virial Ratio 2.00252417
Dispersion correction -0.012919760 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.74821 -19.92681 0.82140
y 1.32883 -1.54092 -0.21209
z 5.60571 -5.17754 0.42817
μ [Debye] 2.41539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25657922 Eh
Final Single Point Energy -1533.26949898
Nuclear Repulsion 1220.23379616 Eh
Dispersion correction -0.012919760 Eh

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