GENERAL INFO

Title: SP_sm6-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337716
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H10NO2
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 C9 1.485787
C1 N2 1.267153
C1 C6 1.531619
N2 O3 1.647691
O3 H4 0.974650
O3 H5 0.974413
C6 H8 1.098967
C6 O13 1.388253
C6 H7 1.103293
C9 H11 1.094177
C9 H12 1.087137
C9 H10 1.094055
O13 C14 1.426382
C14 H15 1.096103
C14 H17 1.096088
C14 H16 1.088568

Total SCF energy

Value Units
Total Energy -363.32129906317084 Eh
Nuclear Repulsion 319.52547013630948 Eh
Electronic Energy -682.84675533787686 Eh
One Electron Energy -1116.61150268995220 Eh
Two Electron Energy 433.76474735207540 Eh
Potential Energy -724.97606512641619 Eh
Kinetic Energy 361.65476606324529 Eh
Virial Ratio 2.00460807697370
Dispersion correction -0.004242196 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -363.32129906 Eh
Final Single Point Energy -363.32554126
Nuclear Repulsion 319.52547014 Eh
Dispersion correction -0.004242196 Eh

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