GENERAL INFO

Title: Tartar-emetic_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/351600
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 1.389906
O1 H13 0.964731
O2 C8 1.389912
O2 H14 0.964734
O3 C9 1.327383
O3 H15 0.966688
O4 H16 0.966687
O4 C10 1.327391
O5 C9 1.199310
O6 C10 1.199311
C7 H11 1.096478
C7 C9 1.517933
C7 C8 1.542901
C8 H12 1.096486
C8 C10 1.517932

Total SCF energy

Value Units
Total Energy -607.50477311 Eh
Nuclear Repulsion 580.94143167 Eh
Electronic Energy -1188.44620478 Eh
One Electron Energy -1986.18006831 Eh
Two Electron Energy 797.73386354 Eh
Potential Energy -1212.79295696 Eh
Kinetic Energy 605.28818385 Eh
Virial Ratio 2.00366204
Dispersion correction -0.005679667 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.00045 -0.00051 -0.00007
y -0.00023 0.00045 0.00022
z -1.49305 0.46373 -1.02932
μ [Debye] 2.61632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -607.50477311 Eh
Final Single Point Energy -607.51045278
Nuclear Repulsion 580.94143167 Eh
Dispersion correction -0.005679667 Eh

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