GENERAL INFO

Title: 24-DB_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244784
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
Calculation type: Single point
Method:

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 1.721767
Cl2 C15 1.727283
O3 C7 1.421637
O3 C9 1.343953
O4 C10 1.332918
O4 H25 0.966299
O5 C10 1.202192
C6 C8 1.523114
C6 C7 1.521042
C6 H16 1.092301
C6 H17 1.091798
C7 H19 1.090707
C7 H18 1.090357
C8 C10 1.505486
C8 H20 1.095392
C8 H21 1.090911
C9 C11 1.396851
C9 C12 1.391488
C11 C13 1.383447
C12 C14 1.384783
C12 H22 1.081103
C13 C15 1.384509
C13 H23 1.080672
C14 C15 1.383745
C14 H24 1.080896

Total SCF energy

Value Units
Total Energy -1533.25539729 Eh
Nuclear Repulsion 1248.88358676 Eh
Electronic Energy -2782.13898404 Eh
One Electron Energy -4588.64887750 Eh
Two Electron Energy 1806.50989346 Eh
Potential Energy -3062.65339597 Eh
Kinetic Energy 1529.39799869 Eh
Virial Ratio 2.00252217
Dispersion correction -0.014031012 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.67988 -19.03070 0.64918
y 3.78614 -3.77715 0.00899
z 2.74667 -2.50177 0.24490
μ [Debye] 1.76375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25539729 Eh
Nuclear Repulsion 1248.88358676 Eh
Dispersion correction -0.014031012 Eh

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