GENERAL INFO

Title: SP_sm2-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337775
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H14NO2
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 1.280397
C1 C6 1.502661
C1 C12 1.510980
N2 O3 1.485033
O3 H5 0.995952
O3 H4 1.049616
C6 H8 1.092329
C6 H7 1.096443
C6 C20 1.535462
O9 H10 0.964268
O9 H11 0.963903
C12 C15 1.514843
C12 H13 1.093282
C12 H14 1.096137
C15 H17 1.088764
C15 C16 1.336834
C16 H18 1.084954
C16 H19 1.088551
C20 H22 1.091585
C20 H23 1.092734
C20 H21 1.093775

Total SCF energy

Value Units
Total Energy -441.99755256070296 Eh
Nuclear Repulsion 471.61694682408427 Eh
Electronic Energy -913.61446853126654 Eh
One Electron Energy -1523.02138663350547 Eh
Two Electron Energy 609.40691810223893 Eh
Potential Energy -881.85546173233683 Eh
Kinetic Energy 439.85790917163393 Eh
Virial Ratio 2.00486439676190
Dispersion correction -0.007452113 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -441.99755256 Eh
Final Single Point Energy -442.00500467
Nuclear Repulsion 471.61694682 Eh
Dispersion correction -0.007452113 Eh

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