GENERAL INFO

Title: SP_sm6-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337717
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H12NO3
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 1.278257
C1 C12 1.488075
C1 C6 1.516296
N2 O3 1.525988
O3 H5 0.972234
O3 H4 1.056690
C6 O16 1.394859
C6 H7 1.103918
C6 H8 1.098524
O9 H10 0.963720
O9 H11 0.963424
C12 H15 1.087423
C12 H14 1.094533
C12 H13 1.093120
O16 C17 1.421562
C17 H18 1.096778
C17 H19 1.088944
C17 H20 1.097092

Total SCF energy

Value Units
Total Energy -439.80391209713343 Eh
Nuclear Repulsion 403.80062557779473 Eh
Electronic Energy -843.60456413319832 Eh
One Electron Energy -1389.13476740560145 Eh
Two Electron Energy 545.53020327240313 Eh
Potential Energy -877.63104473485157 Eh
Kinetic Energy 437.82713263771814 Eh
Virial Ratio 2.00451497705843
Dispersion correction -0.005446705 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -439.8039121 Eh
Final Single Point Energy -439.8093588
Nuclear Repulsion 403.80062558 Eh
Dispersion correction -0.005446705 Eh

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