GENERAL INFO

Title: 24-DB_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378023
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 1.721237
Cl2 C15 1.726551
O3 C9 1.339757
O3 C7 1.417365
O4 H25 0.966270
O4 C10 1.335048
O5 C10 1.201062
C6 H17 1.091886
C6 H16 1.092613
C6 C7 1.520909
C6 C8 1.521772
C7 H19 1.095180
C7 H18 1.088207
C8 H20 1.093202
C8 C10 1.506041
C8 H21 1.094035
C9 C11 1.398408
C9 C12 1.391271
C11 C13 1.382241
C12 C14 1.386319
C12 H22 1.081312
C13 H23 1.080793
C13 C15 1.385904
C14 C15 1.382497
C14 H24 1.080824

Total SCF energy

Value Units
Total Energy -1533.25864645 Eh
Nuclear Repulsion 1179.29921809 Eh
Electronic Energy -2712.55786454 Eh
One Electron Energy -4449.39112140 Eh
Two Electron Energy 1736.83325686 Eh
Potential Energy -3062.65470314 Eh
Kinetic Energy 1529.39605669 Eh
Virial Ratio 2.00252557
Dispersion correction -0.011466737 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.91776 -17.35588 0.56188
y -11.39013 10.78466 -0.60547
z 3.40072 -3.66503 -0.26432
μ [Debye] 2.20444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25864645 Eh
Final Single Point Energy -1533.27011318
Nuclear Repulsion 1179.29921809 Eh
Dispersion correction -0.011466737 Eh

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