GENERAL INFO

Title: 24-DB_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378033
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 1.722215
Cl2 C15 1.727183
O3 C7 1.421506
O3 C9 1.343797
O4 C10 1.333445
O4 H25 0.966076
O5 C10 1.202050
C6 H16 1.092405
C6 C8 1.523028
C6 H17 1.091820
C6 C7 1.521023
C7 H19 1.090536
C7 H18 1.090494
C8 H20 1.095283
C8 C10 1.505352
C8 H21 1.091568
C9 C12 1.391612
C9 C11 1.397268
C11 C13 1.383564
C12 H22 1.081216
C12 C14 1.384868
C13 C15 1.384801
C13 H23 1.080871
C14 C15 1.383914
C14 H24 1.081038

Total SCF energy

Value Units
Total Energy -1533.25603744 Eh
Nuclear Repulsion 1242.78075582 Eh
Electronic Energy -2776.03679326 Eh
One Electron Energy -4576.46131597 Eh
Two Electron Energy 1800.42452271 Eh
Potential Energy -3062.64747937 Eh
Kinetic Energy 1529.39144193 Eh
Virial Ratio 2.00252688
Dispersion correction -0.013724470 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.76579 -19.09200 0.67379
y 2.97228 -3.03217 -0.05989
z 3.70655 -3.41747 0.28908
μ [Debye] 1.86980

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25603744 Eh
Final Single Point Energy -1533.26976191
Nuclear Repulsion 1242.78075582 Eh
Dispersion correction -0.013724470 Eh

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