GENERAL INFO

Title: 24-D_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378046
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H6Cl2O3
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 C7 1.719221
Cl2 C12 1.726738
O3 C6 1.345357
O3 C11 1.391064
O4 C13 1.335619
O4 H19 0.966584
O5 C13 1.193180
C6 C7 1.396955
C6 C8 1.388591
C7 C9 1.381512
C8 C10 1.387007
C8 H14 1.081361
C9 C12 1.386106
C9 H17 1.080652
C10 C12 1.381241
C10 H18 1.080685
C11 C13 1.517672
C11 H15 1.096846
C11 H16 1.092552

Total SCF energy

Value Units
Total Energy -1454.61557330 Eh
Nuclear Repulsion 957.65512969 Eh
Electronic Energy -2412.27070299 Eh
One Electron Energy -3902.31987033 Eh
Two Electron Energy 1490.04916735 Eh
Potential Energy -2905.79725510 Eh
Kinetic Energy 1451.18168180 Eh
Virial Ratio 2.00236627
Dispersion correction -0.007795611 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.03787 10.86433 -1.17354
y 5.91374 -5.25264 0.66110
z -5.73639 4.79165 -0.94474
μ [Debye] 4.18184

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.6155733 Eh
Final Single Point Energy -1454.62336891
Nuclear Repulsion 957.65512969 Eh
Dispersion correction -0.007795611 Eh

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