GENERAL INFO

Title: 24-DB_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378032
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 1.722042
Cl2 C15 1.727254
O3 C7 1.421588
O3 C9 1.344368
O4 C10 1.333095
O4 H25 0.966455
O5 C10 1.202164
C6 C8 1.523428
C6 H16 1.091726
C6 H17 1.092226
C6 C7 1.521094
C7 H18 1.090783
C7 H19 1.090375
C8 H21 1.095379
C8 C10 1.505577
C8 H20 1.090711
C9 C12 1.391402
C9 C11 1.396537
C11 C13 1.383475
C12 C14 1.384742
C12 H22 1.081097
C13 C15 1.384417
C13 H23 1.080609
C14 C15 1.383811
C14 H24 1.080887

Total SCF energy

Value Units
Total Energy -1533.25554818 Eh
Nuclear Repulsion 1249.82680088 Eh
Electronic Energy -2783.08234906 Eh
One Electron Energy -4590.53471617 Eh
Two Electron Energy 1807.45236711 Eh
Potential Energy -3062.65298836 Eh
Kinetic Energy 1529.39744018 Eh
Virial Ratio 2.00252263
Dispersion correction -0.014076061 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.89576 -17.28864 0.60712
y -9.19467 8.98143 -0.21324
z 1.77241 -1.55488 0.21753
μ [Debye] 1.72652

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25554818 Eh
Final Single Point Energy -1533.26962424
Nuclear Repulsion 1249.82680088 Eh
Dispersion correction -0.014076061 Eh

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