GENERAL INFO

Title: SP_prod6-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337826
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H10NO
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 N2 1.152170
C1 C6 1.410201
N2 C3 1.438642
C3 H5 1.099548
C3 H4 1.099626
C3 O17 1.377695
C6 C8 1.408044
C6 C7 1.408082
C7 H10 1.084426
C7 C9 1.385339
C8 H12 1.084443
C8 C11 1.385344
C9 C13 1.396600
C9 H14 1.083799
C11 C13 1.396659
C11 H15 1.083782
C13 H16 1.084916
O17 C18 1.429370
C18 H19 1.096009
C18 H20 1.087893
C18 H21 1.095933

Total SCF energy

Value Units
Total Energy -478.69214224745832 Eh
Nuclear Repulsion 530.28317491729604 Eh
Electronic Energy -1008.97532453691224 Eh
One Electron Energy -1684.95840299665815 Eh
Two Electron Energy 675.98307845974591 Eh
Potential Energy -955.05398508436133 Eh
Kinetic Energy 476.36184283690295 Eh
Virial Ratio 2.00489186832572
Dispersion correction -0.005086427 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -478.69214225 Eh
Final Single Point Energy -478.69722867
Nuclear Repulsion 530.28317492 Eh
Dispersion correction -0.005086427 Eh

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