GENERAL INFO

Title: 24-DB_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378031
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 1.721451
Cl2 C15 1.727502
O3 C9 1.338107
O3 C7 1.418068
O4 C10 1.333990
O4 H25 0.966366
O5 C10 1.202486
C6 H16 1.092408
C6 C7 1.520159
C6 C8 1.521850
C6 H17 1.092028
C7 H18 1.091110
C7 H19 1.089958
C8 H21 1.093875
C8 C10 1.504455
C8 H20 1.094039
C9 C12 1.391589
C9 C11 1.400825
C11 C13 1.381448
C12 C14 1.387380
C12 H22 1.080282
C13 C15 1.385981
C13 H23 1.080734
C14 H24 1.080824
C14 C15 1.381153

Total SCF energy

Value Units
Total Energy -1533.25717317 Eh
Nuclear Repulsion 1198.74141052 Eh
Electronic Energy -2731.99858369 Eh
One Electron Energy -4488.30123349 Eh
Two Electron Energy 1756.30264980 Eh
Potential Energy -3062.64830257 Eh
Kinetic Energy 1529.39112940 Eh
Virial Ratio 2.00252783
Dispersion correction -0.012159714 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.01130 -20.99062 1.02067
y 0.30977 -0.62448 -0.31471
z 6.37296 -5.89087 0.48209
μ [Debye] 2.97860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25717317 Eh
Final Single Point Energy -1533.26933288
Nuclear Repulsion 1198.74141052 Eh
Dispersion correction -0.012159714 Eh

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