GENERAL INFO

Title: SP_sm1-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337789
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 C6 1.496412
C1 N2 1.278594
C1 C13 1.511509
N2 O3 1.453707
O3 H4 1.037887
O3 H5 1.037541
C6 H9 1.089611
C6 H7 1.094849
C6 H8 1.094081
O10 H12 0.963670
O10 H11 0.963772
C13 H15 1.100534
C13 H14 1.095259
C13 O16 1.422464
O16 C17 1.435973
C17 H18 1.094143
C17 H19 1.088277
C17 H20 1.092756

Total SCF energy

Value Units
Total Energy -439.82048768005274 Eh
Nuclear Repulsion 415.73600119833759 Eh
Electronic Energy -855.55648009682557 Eh
One Electron Energy -1412.44729870825017 Eh
Two Electron Energy 556.89081861142461 Eh
Potential Energy -877.65896787045313 Eh
Kinetic Energy 437.83848019040039 Eh
Virial Ratio 2.00452680058818
Dispersion correction -0.005407692 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -439.82048768 Eh
Final Single Point Energy -439.82589537
Nuclear Repulsion 415.7360012 Eh
Dispersion correction -0.005407692 Eh

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