GENERAL INFO

Title: 24-DB_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244789
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 1.723405
Cl2 C15 1.727431
O3 C7 1.412961
O3 C9 1.342087
O4 C10 1.332322
O4 H25 0.967016
O5 C10 1.200406
C6 C8 1.525059
C6 C7 1.520520
C6 H16 1.092796
C6 H17 1.091881
C7 H18 1.095185
C7 H19 1.091270
C8 C10 1.509589
C8 H21 1.093884
C8 H20 1.091100
C9 C11 1.397151
C9 C12 1.389161
C11 C13 1.380356
C12 C14 1.386689
C12 H22 1.080850
C13 C15 1.386017
C13 H23 1.080627
C14 C15 1.381193
C14 H24 1.080732

Total SCF energy

Value Units
Total Energy -1533.25639323 Eh
Nuclear Repulsion 1242.87991517 Eh
Electronic Energy -2776.13630839 Eh
One Electron Energy -4577.00159393 Eh
Two Electron Energy 1800.86528554 Eh
Potential Energy -3062.65744988 Eh
Kinetic Energy 1529.40105665 Eh
Virial Ratio 2.00252081
Dispersion correction -0.013058419 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.36650 -18.17188 1.19462
y -13.72592 12.80987 -0.91605
z -0.70074 0.32176 -0.37898
μ [Debye] 3.94584

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25639323 Eh
Nuclear Repulsion 1242.87991517 Eh
Dispersion correction -0.013058419 Eh

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