GENERAL INFO

Title: SP_sm6-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337714
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H12NO2
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 1.264731
C1 C9 1.496034
C1 C6 1.533185
N2 O3 1.668505
O3 H4 0.973927
O3 H5 0.973713
C6 O16 1.387828
C6 H8 1.098814
C6 H7 1.102983
C9 C12 1.535297
C9 H11 1.089632
C9 H10 1.096440
C12 H14 1.091289
C12 H15 1.092960
C12 H13 1.091601
O16 C17 1.426193
C17 H18 1.096071
C17 H19 1.088550
C17 H20 1.096272

Total SCF energy

Value Units
Total Energy -402.63972852444874 Eh
Nuclear Repulsion 401.01472914492376 Eh
Electronic Energy -803.65446053033997 Eh
One Electron Energy -1330.51703470955476 Eh
Two Electron Energy 526.86257417921479 Eh
Potential Energy -803.38130395766325 Eh
Kinetic Energy 400.74157543321451 Eh
Virial Ratio 2.00473660136007
Dispersion correction -0.005935064 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -402.63972852 Eh
Final Single Point Energy -402.64566359
Nuclear Repulsion 401.01472914 Eh
Dispersion correction -0.005935064 Eh

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