GENERAL INFO

Title: 24-D_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378044
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 1.717301
Cl2 C12 1.726423
O3 C6 1.341633
O3 C11 1.393014
O4 H19 0.966335
O4 C13 1.337221
O5 C13 1.191544
C6 C7 1.399128
C6 C8 1.389496
C7 C9 1.380921
C8 C10 1.388205
C8 H14 1.081248
C9 C12 1.387353
C9 H17 1.080689
C10 C12 1.380532
C10 H18 1.080689
C11 C13 1.512501
C11 H16 1.098442
C11 H15 1.098209

Total SCF energy

Value Units
Total Energy -1454.61459402 Eh
Nuclear Repulsion 937.60425473 Eh
Electronic Energy -2392.21884875 Eh
One Electron Energy -3862.09498817 Eh
Two Electron Energy 1469.87613942 Eh
Potential Energy -2905.79477436 Eh
Kinetic Energy 1451.18018034 Eh
Virial Ratio 2.00236663
Dispersion correction -0.007107161 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.20594 10.46082 -0.74512
y 8.94721 -7.62011 1.32710
z 2.87718 -2.41083 0.46635
μ [Debye] 4.04607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1454.61459402 Eh
Final Single Point Energy -1454.62170118
Nuclear Repulsion 937.60425473 Eh
Dispersion correction -0.007107161 Eh

Report data Creative Commons License
This HTML file Creative Commons License