GENERAL INFO

Title: 24-DB_CONF69_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244771
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 1.722443
Cl2 C15 1.725935
O3 C7 1.428852
O3 C9 1.349272
O4 C10 1.336145
O4 H25 0.966243
O5 C10 1.200219
C6 C8 1.520803
C6 C7 1.518789
C6 H17 1.093134
C6 H16 1.092106
C7 H18 1.093949
C7 H19 1.088766
C8 C10 1.506740
C8 H20 1.094281
C8 H21 1.092689
C9 C11 1.395533
C9 C12 1.389548
C11 C13 1.385215
C12 C14 1.384560
C12 H22 1.082262
C13 C15 1.384878
C13 H23 1.080657
C14 C15 1.384728
C14 H24 1.080743

Total SCF energy

Value Units
Total Energy -1533.25586997 Eh
Nuclear Repulsion 1166.67917480 Eh
Electronic Energy -2699.93504478 Eh
One Electron Energy -4424.12971349 Eh
Two Electron Energy 1724.19466871 Eh
Potential Energy -3062.65039329 Eh
Kinetic Energy 1529.39452331 Eh
Virial Ratio 2.00252476
Dispersion correction -0.011465889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.50561 -19.17786 0.32775
y -7.54414 6.84051 -0.70363
z 8.01471 -7.39673 0.61798
μ [Debye] 2.52192

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25586997 Eh
Nuclear Repulsion 1166.6791748 Eh
Dispersion correction -0.011465889 Eh

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