GENERAL INFO

Title: SP_sm1-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337785
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C7H11N2O2
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 1.497975
C1 N2 1.279874
C1 C13 1.487508
N2 O3 1.497427
O3 H5 0.970406
O3 H4 1.079264
C6 H9 1.090113
C6 H7 1.093813
C6 H8 1.093849
O10 H11 0.964624
O10 H12 0.967033
C13 C14 1.394692
C13 C15 1.397490
C14 H17 1.084361
C14 C16 1.394745
C15 H19 1.085307
C15 C18 1.394647
C16 N22 1.333864
C16 H20 1.086156
C18 N22 1.335222
C18 H21 1.086507

Total SCF energy

Value Units
Total Energy -533.04839438314968 Eh
Nuclear Repulsion 625.15214934620042 Eh
Electronic Energy -1158.20054548691337 Eh
One Electron Energy -1950.58790757439760 Eh
Two Electron Energy 792.38736208748423 Eh
Potential Energy -1063.64348324666935 Eh
Kinetic Energy 530.59508886351978 Eh
Virial Ratio 2.00462368682093
Dispersion correction -0.009025227 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -533.04839438 Eh
Final Single Point Energy -533.05741961
Nuclear Repulsion 625.15214935 Eh
Dispersion correction -0.009025227 Eh

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