GENERAL INFO

Title: SP_sm7-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337700
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H14NO
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 H9 1.089981
C1 C6 1.496890
C1 N2 1.266229
N2 O3 1.630337
O3 H5 0.975425
O3 H4 0.975461
C6 H8 1.093994
C6 H7 1.098063
C6 C10 1.557872
C10 C19 1.533741
C10 C15 1.536036
C10 C11 1.534704
C11 H12 1.096465
C11 H14 1.095138
C11 H13 1.093279
C15 H18 1.094674
C15 H16 1.093481
C15 H17 1.094604
C19 H21 1.093289
C19 H20 1.095040
C19 H22 1.097063

Total SCF energy

Value Units
Total Energy -366.73880375415655 Eh
Nuclear Repulsion 398.61131517708998 Eh
Electronic Energy -765.35012824110754 Eh
One Electron Energy -1274.69535713736400 Eh
Two Electron Energy 509.34522889625646 Eh
Potential Energy -731.58829536310293 Eh
Kinetic Energy 364.84949160894638 Eh
Virial Ratio 2.00517833295280
Dispersion correction -0.007409918 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -366.73880375 Eh
Final Single Point Energy -366.74621367
Nuclear Repulsion 398.61131518 Eh
Dispersion correction -0.007409918 Eh

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