GENERAL INFO

Title: SP_sm2-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337781
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H16NO3
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 1.506052
C1 N2 1.284118
C1 C16 1.479453
N2 O3 1.486611
O3 H4 1.051328
O3 H5 0.983842
C6 H8 1.092654
C6 H7 1.096393
C6 C12 1.532703
O9 H11 0.963980
O9 H10 0.964367
C12 H13 1.092814
C12 H15 1.093279
C12 H14 1.091780
C16 C17 1.407952
C16 C18 1.401433
C17 C19 1.378771
C17 H20 1.085535
C18 C21 1.391229
C18 H22 1.086649
C19 H24 1.084089
C19 C23 1.406943
C21 H25 1.082742
C21 C23 1.400956
C23 O26 1.336113
O26 C27 1.423457
C27 H30 1.094828
C27 H28 1.095059
C27 H29 1.088092

Total SCF energy

Value Units
Total Energy -670.88528885455230 Eh
Nuclear Repulsion 899.36095291942559 Eh
Electronic Energy -1570.24622954587312 Eh
One Electron Energy -2681.98773387805568 Eh
Two Electron Energy 1111.74150433218256 Eh
Potential Energy -1338.60482829533476 Eh
Kinetic Energy 667.71953944078234 Eh
Virial Ratio 2.00474113640050
Dispersion correction -0.011255112 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -670.88528885 Eh
Final Single Point Energy -670.89654397
Nuclear Repulsion 899.36095292 Eh
Dispersion correction -0.011255112 Eh

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