GENERAL INFO

Title: SP_sm6-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337713
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H14NO3
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 1.277870
C1 C6 1.509398
C1 C12 1.507636
N2 O3 1.473004
O3 H4 1.053210
O3 H5 0.998553
C6 H7 1.104756
C6 H8 1.098278
C6 O20 1.395777
O9 H10 0.964334
O9 H11 0.964100
C12 H14 1.096084
C12 H13 1.092598
C12 C15 1.514089
C15 H17 1.088897
C15 C16 1.337454
C16 H19 1.088618
C16 H18 1.085023
O20 C21 1.420747
C21 H22 1.096693
C21 H24 1.097484
C21 H23 1.088958

Total SCF energy

Value Units
Total Energy -517.20616787469623 Eh
Nuclear Repulsion 558.94228522091669 Eh
Electronic Energy -1076.14844162081954 Eh
One Electron Energy -1799.99992038158393 Eh
Two Electron Energy 723.85147876076451 Eh
Potential Energy -1032.02002878175472 Eh
Kinetic Energy 514.81386090705848 Eh
Virial Ratio 2.00464693581370
Dispersion correction -0.007675461 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -517.20616787 Eh
Final Single Point Energy -517.21384334
Nuclear Repulsion 558.94228522 Eh
Dispersion correction -0.007675461 Eh

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