GENERAL INFO

Title: 24-DB_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244774
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 1.722373
Cl2 C15 1.726817
O3 C7 1.414121
O3 C9 1.340157
O4 C10 1.337482
O4 H25 0.966685
O5 C10 1.197870
C6 C8 1.527971
C6 C7 1.520360
C6 H16 1.093169
C6 H17 1.092114
C7 H18 1.095109
C7 H19 1.091054
C8 C10 1.509320
C8 H21 1.094261
C8 H20 1.090396
C9 C11 1.398558
C9 C12 1.390672
C11 C13 1.381335
C12 C14 1.386961
C12 H22 1.080911
C13 C15 1.386217
C13 H23 1.080820
C14 C15 1.381414
C14 H24 1.080832

Total SCF energy

Value Units
Total Energy -1533.25521406 Eh
Nuclear Repulsion 1235.59907847 Eh
Electronic Energy -2768.85429254 Eh
One Electron Energy -4561.99892207 Eh
Two Electron Energy 1793.14462954 Eh
Potential Energy -3062.65020181 Eh
Kinetic Energy 1529.39498775 Eh
Virial Ratio 2.00252402
Dispersion correction -0.013027375 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.94232 -17.69235 0.24997
y -15.01044 13.41129 -1.59914
z 0.28502 -0.31708 -0.03206
μ [Debye] 4.11486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25521406 Eh
Nuclear Repulsion 1235.59907847 Eh
Dispersion correction -0.013027375 Eh

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