GENERAL INFO

Title: 24-DB_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244785
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl2O3
Calculation type: Single point
Method:

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 1.722019
Cl2 C15 1.727196
O3 C7 1.421347
O3 C9 1.343703
O4 C10 1.333481
O4 H25 0.966266
O5 C10 1.202108
C6 C8 1.522658
C6 C7 1.520903
C6 H17 1.092438
C6 H16 1.091875
C7 H19 1.090386
C7 H18 1.090298
C8 C10 1.505256
C8 H21 1.095273
C8 H20 1.091612
C9 C11 1.396999
C9 C12 1.391484
C11 C13 1.383482
C12 C14 1.384954
C12 H22 1.080996
C13 C15 1.384630
C13 H23 1.080697
C14 C15 1.383707
C14 H24 1.080891

Total SCF energy

Value Units
Total Energy -1533.25590939 Eh
Nuclear Repulsion 1243.21450037 Eh
Electronic Energy -2776.47040976 Eh
One Electron Energy -4577.32765056 Eh
Two Electron Energy 1800.85724080 Eh
Potential Energy -3062.65184529 Eh
Kinetic Energy 1529.39593590 Eh
Virial Ratio 2.00252385
Dispersion correction -0.013755669 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.23466 -17.57246 0.66220
y -8.82648 8.62295 -0.20353
z 1.92526 -1.64905 0.27621
μ [Debye] 1.89569

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25590939 Eh
Nuclear Repulsion 1243.21450037 Eh
Dispersion correction -0.013755669 Eh

Report data Creative Commons License
This HTML file Creative Commons License