GENERAL INFO

Title: SP_sm2-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337767
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H14NO2
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 1.283004
C1 C6 1.509115
C1 C16 1.478487
N2 O3 1.537410
O3 H4 1.039137
O3 H5 0.971285
C6 C12 1.532990
C6 H8 1.092550
C6 H7 1.096371
O9 H11 0.963385
O9 H10 0.963727
C12 H15 1.093440
C12 H14 1.091682
C12 H13 1.092523
C16 C17 1.398372
C16 C18 1.399218
C17 C19 1.390965
C17 H20 1.085465
C18 C21 1.390297
C18 H22 1.086152
C19 H24 1.084434
C19 C23 1.393144
C21 H25 1.084568
C21 C23 1.393826
C23 H26 1.084664

Total SCF energy

Value Units
Total Energy -556.33660227928590 Eh
Nuclear Repulsion 704.12735947267947 Eh
Electronic Energy -1260.46395576957730 Eh
One Electron Energy -2138.40806649588967 Eh
Two Electron Energy 877.94411072631249 Eh
Potential Energy -1110.00620332524704 Eh
Kinetic Energy 553.66960104596103 Eh
Virial Ratio 2.00481695442243
Dispersion correction -0.009989852 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.33660228 Eh
Final Single Point Energy -556.34659213
Nuclear Repulsion 704.12735947 Eh
Dispersion correction -0.009989852 Eh

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