GENERAL INFO

Title: 24-DB_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378024
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 1.722022
Cl2 C15 1.726785
O3 C9 1.337709
O3 C7 1.411698
O4 C10 1.333854
O4 H25 0.966791
O5 C10 1.199157
C6 C8 1.529177
C6 C7 1.513754
C6 H17 1.092214
C6 H16 1.091631
C7 H18 1.097587
C7 H19 1.096605
C8 C10 1.510217
C8 H20 1.092028
C8 H21 1.091108
C9 C12 1.390456
C9 C11 1.399177
C11 C13 1.380821
C12 H22 1.080937
C12 C14 1.387448
C13 C15 1.386962
C13 H23 1.080717
C14 C15 1.381056
C14 H24 1.080763

Total SCF energy

Value Units
Total Energy -1533.25768999 Eh
Nuclear Repulsion 1213.82330736 Eh
Electronic Energy -2747.08099735 Eh
One Electron Energy -4518.53107718 Eh
Two Electron Energy 1771.45007983 Eh
Potential Energy -3062.65472501 Eh
Kinetic Energy 1529.39703502 Eh
Virial Ratio 2.00252430
Dispersion correction -0.011923877 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.66597 -19.37938 0.28659
y -14.43825 12.94102 -1.49723
z -0.03730 0.16403 0.12674
μ [Debye] 3.88810

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25768999 Eh
Final Single Point Energy -1533.26961387
Nuclear Repulsion 1213.82330736 Eh
Dispersion correction -0.011923877 Eh

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