GENERAL INFO

Title: Tartar-emetic_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351599
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H6O6
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
O1 C7 1.388941
O1 H13 0.962543
O2 C8 1.394717
O2 H14 0.965028
O3 C9 1.328185
O3 H15 0.966653
O4 H16 0.966608
O4 C10 1.324822
O5 C9 1.199040
O6 C10 1.201297
C7 H11 1.093192
C7 C9 1.525827
C7 C8 1.536112
C8 H12 1.099187
C8 C10 1.516595

Total SCF energy

Value Units
Total Energy -607.50265537 Eh
Nuclear Repulsion 579.07458790 Eh
Electronic Energy -1186.57724327 Eh
One Electron Energy -1982.43115051 Eh
Two Electron Energy 795.85390724 Eh
Potential Energy -1212.79295969 Eh
Kinetic Energy 605.29030432 Eh
Virial Ratio 2.00365502
Dispersion correction -0.005711982 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.24906 -0.04935 0.19970
y 0.00393 0.17790 0.18184
z 0.36608 -0.15079 0.21529
μ [Debye] 0.87792

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -607.50265537 Eh
Final Single Point Energy -607.50836735
Nuclear Repulsion 579.0745879 Eh
Dispersion correction -0.005711982 Eh

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