GENERAL INFO

Title: 24-DB_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378027
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 1.721801
Cl2 C15 1.728177
O3 C9 1.341000
O3 C7 1.411800
O4 H25 0.966534
O4 C10 1.333775
O5 C10 1.201773
C6 H17 1.091320
C6 C8 1.521146
C6 H16 1.091743
C6 C7 1.522780
C7 H18 1.091784
C7 H19 1.094073
C8 C10 1.507264
C8 H21 1.093784
C8 H20 1.094607
C9 C11 1.398884
C9 C12 1.391600
C11 C13 1.381569
C12 C14 1.387318
C12 H22 1.081790
C13 H23 1.080687
C13 C15 1.386064
C14 H24 1.080797
C14 C15 1.381452

Total SCF energy

Value Units
Total Energy -1533.25975492 Eh
Nuclear Repulsion 1161.18163510 Eh
Electronic Energy -2694.44139002 Eh
One Electron Energy -4413.38223700 Eh
Two Electron Energy 1718.94084699 Eh
Potential Energy -3062.64709678 Eh
Kinetic Energy 1529.38734186 Eh
Virial Ratio 2.00253200
Dispersion correction -0.010995100 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.51588 -22.66786 1.84802
y -3.76407 3.46181 -0.30226
z 8.18982 -7.55042 0.63941
μ [Debye] 5.02953

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25975492 Eh
Final Single Point Energy -1533.27075002
Nuclear Repulsion 1161.1816351 Eh
Dispersion correction -0.010995100 Eh

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