GENERAL INFO

Title: SP_sm6-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337721
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H10NO3
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 H9 1.090480
C1 N2 1.270202
C1 C6 1.501019
N2 O3 1.513605
O3 H5 0.973768
O3 H4 1.070453
C6 H8 1.099296
C6 O17 1.393376
C6 H7 1.104489
O10 H12 0.963958
O10 H11 0.964118
C13 H16 1.096752
C13 O17 1.422349
C13 H14 1.097211
C13 H15 1.088723

Total SCF energy

Value Units
Total Energy -400.47193639076067 Eh
Nuclear Repulsion 312.47882746670712 Eh
Electronic Energy -712.95077443725359 Eh
One Electron Energy -1155.53116293575340 Eh
Two Electron Energy 442.58038849849987 Eh
Potential Energy -799.19923253117815 Eh
Kinetic Energy 398.72729614041748 Eh
Virial Ratio 2.00437552248675
Dispersion correction -0.003564791 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -400.47193639 Eh
Final Single Point Energy -400.47550118
Nuclear Repulsion 312.47882747 Eh
Dispersion correction -0.003564791 Eh

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