GENERAL INFO

Title: SP_sm6-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337703
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H13N2O3
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 1.276636
C1 C6 1.514594
C1 C12 1.485719
N2 O3 1.482821
O3 H5 0.970202
O3 H4 1.119966
H4 O9 1.309369
C6 O22 1.396817
C6 H8 1.098307
C6 H7 1.102352
O9 H10 0.965480
O9 H11 0.970588
C12 C14 1.398946
C12 C13 1.395023
C13 H16 1.084583
C13 C15 1.394692
C14 C17 1.395591
C14 H18 1.083890
C15 H19 1.086226
C15 N21 1.333731
C17 H20 1.086504
C17 N21 1.336031
O22 C23 1.422508
C23 H26 1.096904
C23 H25 1.089025
C23 H24 1.096524

Total SCF energy

Value Units
Total Energy -647.57498644951011 Eh
Nuclear Repulsion 831.57384613938052 Eh
Electronic Energy -1479.14883452344179 Eh
One Electron Energy -2516.74598869850661 Eh
Two Electron Energy 1037.59715417506482 Eh
Potential Energy -1292.21085358879645 Eh
Kinetic Energy 644.63586713928635 Eh
Virial Ratio 2.00455934809099
Dispersion correction -0.011126885 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -647.57498645 Eh
Final Single Point Energy -647.58611333
Nuclear Repulsion 831.57384614 Eh
Dispersion correction -0.011126885 Eh

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