GENERAL INFO

Title: 24-DB_CONF25_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378029
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 1.720766
Cl2 C15 1.727659
O3 C9 1.336959
O3 C7 1.413539
O4 C10 1.335938
O4 H25 0.966366
O5 C10 1.199775
C6 C8 1.521232
C6 H17 1.091196
C6 H16 1.091910
C6 C7 1.516458
C7 H18 1.098732
C7 H19 1.093653
C8 H21 1.093422
C8 H20 1.095042
C8 C10 1.506843
C9 C11 1.399527
C9 C12 1.390697
C11 C13 1.380827
C12 C14 1.387640
C12 H22 1.080948
C13 H23 1.080702
C13 C15 1.387012
C14 H24 1.080775
C14 C15 1.380927

Total SCF energy

Value Units
Total Energy -1533.25964943 Eh
Nuclear Repulsion 1135.41103410 Eh
Electronic Energy -2668.67068353 Eh
One Electron Energy -4361.72265889 Eh
Two Electron Energy 1693.05197536 Eh
Potential Energy -3062.65401927 Eh
Kinetic Energy 1529.39436983 Eh
Virial Ratio 2.00252733
Dispersion correction -0.009947843 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.20551 -22.85367 1.35183
y -2.95664 2.88546 -0.07118
z 11.04161 -9.91214 1.12946
μ [Debye] 4.48122

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1533.25964943 Eh
Final Single Point Energy -1533.26959727
Nuclear Repulsion 1135.4110341 Eh
Dispersion correction -0.009947843 Eh

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