GENERAL INFO

Title: 24-DB_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378035
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 1.721598
Cl2 C15 1.727367
O3 C9 1.339365
O3 C7 1.418060
O4 C10 1.333750
O4 H25 0.966283
O5 C10 1.202197
C6 H16 1.092370
C6 C7 1.520355
C6 H17 1.092022
C6 C8 1.521940
C7 H18 1.090594
C7 H19 1.090079
C8 H21 1.092926
C8 C10 1.504849
C8 H20 1.094558
C9 C12 1.391574
C9 C11 1.400026
C11 C13 1.381956
C12 C14 1.386784
C12 H22 1.080284
C13 C15 1.385606
C13 H23 1.080709
C14 H24 1.080802
C14 C15 1.381717

Total SCF energy

Value Units
Total Energy -1533.25686606 Eh
Nuclear Repulsion 1210.82135872 Eh
Electronic Energy -2744.07822478 Eh
One Electron Energy -4512.47001097 Eh
Two Electron Energy 1768.39178619 Eh
Potential Energy -3062.65163479 Eh
Kinetic Energy 1529.39476873 Eh
Virial Ratio 2.00252525
Dispersion correction -0.012580959 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.20084 -20.31342 0.88742
y 0.58568 -0.86067 -0.27500
z 6.06018 -5.59733 0.46285
μ [Debye] 2.63829

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25686606 Eh
Final Single Point Energy -1533.26944702
Nuclear Repulsion 1210.82135872 Eh
Dispersion correction -0.012580959 Eh

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