GENERAL INFO

Title: SP_sm2-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337766
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H12NO
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 C13 1.481813
C1 N2 1.277724
C1 C6 1.509471
N2 O3 1.566675
O3 H5 0.984775
O3 H4 0.973100
C6 H7 1.095965
C6 H8 1.092606
C6 C9 1.533879
C9 H11 1.091575
C9 H12 1.092952
C9 H10 1.092758
C13 C15 1.404034
C13 C14 1.401377
C14 H17 1.085524
C14 C16 1.390190
C15 C18 1.392358
C15 H19 1.086548
C16 H21 1.084386
C16 C20 1.394676
C18 C20 1.393307
C18 H22 1.084383
C20 H23 1.084653

Total SCF energy

Value Units
Total Energy -479.85978539900913 Eh
Nuclear Repulsion 597.12674653409556 Eh
Electronic Energy -1076.98654089855722 Eh
One Electron Energy -1819.64009567917833 Eh
Two Electron Energy 742.65355478062111 Eh
Potential Energy -957.35367990734983 Eh
Kinetic Energy 477.49389450834070 Eh
Virial Ratio 2.00495480867479
Dispersion correction -0.008387457 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -479.8597854 Eh
Final Single Point Energy -479.86817286
Nuclear Repulsion 597.12674653 Eh
Dispersion correction -0.008387457 Eh

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