GENERAL INFO

Title: 24-DB_CONF70_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378022
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 1.723109
Cl2 C15 1.726153
O3 C9 1.349370
O3 C7 1.427910
O4 C10 1.336297
O4 H25 0.966230
O5 C10 1.201017
C6 C8 1.521675
C6 C7 1.513452
C6 H16 1.092248
C6 H17 1.091360
C7 H19 1.096141
C7 H18 1.093748
C8 C10 1.505836
C8 H20 1.090975
C8 H21 1.094880
C9 C12 1.388374
C9 C11 1.393998
C11 C13 1.384903
C12 H22 1.082335
C12 C14 1.384632
C13 C15 1.385121
C13 H23 1.080674
C14 C15 1.385327
C14 H24 1.080801

Total SCF energy

Value Units
Total Energy -1533.25774318 Eh
Nuclear Repulsion 1200.46738001 Eh
Electronic Energy -2733.72512318 Eh
One Electron Energy -4491.94838257 Eh
Two Electron Energy 1758.22325939 Eh
Potential Energy -3062.65386601 Eh
Kinetic Energy 1529.39612284 Eh
Virial Ratio 2.00252493
Dispersion correction -0.012060630 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.10921 -18.69957 0.40964
y -10.14428 9.77283 -0.37145
z -1.37288 1.03637 -0.33651
μ [Debye] 1.64535

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25774318 Eh
Final Single Point Energy -1533.26980381
Nuclear Repulsion 1200.46738001 Eh
Dispersion correction -0.012060630 Eh

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