GENERAL INFO

Title: 24-DB_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378030
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 1.720932
Cl2 C15 1.727042
O3 C9 1.337283
O3 C7 1.412482
O4 C10 1.336918
O4 H25 0.966112
O5 C10 1.199745
C6 H17 1.091944
C6 C7 1.513097
C6 H16 1.091239
C6 C8 1.520314
C7 H18 1.098152
C7 H19 1.096492
C8 C10 1.504669
C8 H21 1.092915
C8 H20 1.094804
C9 C12 1.390331
C9 C11 1.399257
C11 C13 1.380730
C12 H22 1.081048
C12 C14 1.387669
C13 H23 1.080659
C13 C15 1.387195
C14 H24 1.080721
C14 C15 1.381124

Total SCF energy

Value Units
Total Energy -1533.26065643 Eh
Nuclear Repulsion 1140.95809316 Eh
Electronic Energy -2674.21874959 Eh
One Electron Energy -4372.62216666 Eh
Two Electron Energy 1698.40341706 Eh
Potential Energy -3062.65911190 Eh
Kinetic Energy 1529.39845547 Eh
Virial Ratio 2.00252531
Dispersion correction -0.010140255 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.34098 -20.04721 0.29377
y -11.00922 10.28718 -0.72205
z 3.85965 -3.36207 0.49758
μ [Debye] 2.35064

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.26065643 Eh
Final Single Point Energy -1533.27079668
Nuclear Repulsion 1140.95809316 Eh
Dispersion correction -0.010140255 Eh

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