GENERAL INFO

Title: 24-DB_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378028
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 1.720699
Cl2 C15 1.726865
O3 C9 1.337565
O3 C7 1.411182
O4 H25 0.966311
O4 C10 1.338962
O5 C10 1.199169
C6 C8 1.528973
C6 H17 1.093264
C6 C7 1.513607
C6 H16 1.090856
C7 H18 1.097814
C7 H19 1.096805
C8 H21 1.093253
C8 C10 1.504818
C8 H20 1.090311
C9 C11 1.398966
C9 C12 1.390031
C11 C13 1.380663
C12 H22 1.081186
C12 C14 1.387825
C13 H23 1.080706
C13 C15 1.387240
C14 H24 1.080763
C14 C15 1.381126

Total SCF energy

Value Units
Total Energy -1533.25864221 Eh
Nuclear Repulsion 1141.82876252 Eh
Electronic Energy -2675.08740473 Eh
One Electron Energy -4374.24321907 Eh
Two Electron Energy 1699.15581434 Eh
Potential Energy -3062.65650077 Eh
Kinetic Energy 1529.39785857 Eh
Virial Ratio 2.00252438
Dispersion correction -0.010216514 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.82003 -20.41482 0.40521
y -10.84607 10.10759 -0.73848
z 1.22128 -1.91406 -0.69277
μ [Debye] 2.77217

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25864221 Eh
Final Single Point Energy -1533.26885872
Nuclear Repulsion 1141.82876252 Eh
Dispersion correction -0.010216514 Eh

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