GENERAL INFO

Title: SP_prod6-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337825
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H9N2O
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 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.420844
C1 N2 1.149151
N2 C3 1.443986
C3 H4 1.099630
C3 H5 1.099684
C3 O16 1.375280
C6 C7 1.400787
C6 C8 1.400817
C7 C9 1.392097
C7 H10 1.083732
C8 H12 1.083708
C8 C11 1.391962
C9 H13 1.085390
C9 N15 1.334040
C11 N15 1.334192
C11 H14 1.085456
O16 C17 1.431416
C17 H19 1.087755
C17 H18 1.095603
C17 H20 1.095744

Total SCF energy

Value Units
Total Energy -494.71363807052478 Eh
Nuclear Repulsion 532.74140526596841 Eh
Electronic Energy -1027.45504400705931 Eh
One Electron Energy -1711.75618308662592 Eh
Two Electron Energy 684.30113907956661 Eh
Potential Energy -987.08465039284295 Eh
Kinetic Energy 492.37101232231817 Eh
Virial Ratio 2.00475784660262
Dispersion correction -0.004747753 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -494.71363807 Eh
Final Single Point Energy -494.71838582
Nuclear Repulsion 532.74140527 Eh
Dispersion correction -0.004747753 Eh

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