GENERAL INFO

Title: SP_sm0-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337804
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H7N2O
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 1.460275
C1 H16 1.098169
C1 N2 1.273316
N2 O3 1.610060
O3 H5 0.975735
O3 H4 0.976264
C6 C7 1.400591
C6 C8 1.402407
C7 C9 1.393327
C7 H10 1.085263
C8 H12 1.080611
C8 C11 1.391065
C9 N15 1.332005
C9 H13 1.085541
C11 N15 1.335227
C11 H14 1.085832

Total SCF energy

Value Units
Total Energy -417.23155851123653 Eh
Nuclear Repulsion 410.81888903108097 Eh
Electronic Energy -828.05043437085851 Eh
One Electron Energy -1367.54830442781940 Eh
Two Electron Energy 539.49787005696089 Eh
Potential Energy -832.55428675975350 Eh
Kinetic Energy 415.32272824851697 Eh
Virial Ratio 2.00459601686325
Dispersion correction -0.004389595 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -417.23155851 Eh
Final Single Point Energy -417.23594811
Nuclear Repulsion 410.81888903 Eh
Dispersion correction -0.004389595 Eh

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