GENERAL INFO

Title: SP_sm2-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337782
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H8NO
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 1.090743
C1 N2 1.267304
C1 C6 1.498889
N2 O3 1.614477
O3 H5 0.976128
O3 H4 0.976204
C6 H8 1.092531
C6 C10 1.536010
C6 H7 1.096986
C10 H13 1.092410
C10 H11 1.091323
C10 H12 1.093129

Total SCF energy

Value Units
Total Energy -248.78131815861272 Eh
Nuclear Repulsion 176.99186112898443 Eh
Electronic Energy -425.77315174230762 Eh
One Electron Energy -678.54730140661832 Eh
Two Electron Energy 252.77414966431073 Eh
Potential Energy -496.38041746797859 Eh
Kinetic Energy 247.59909930936587 Eh
Virial Ratio 2.00477473000728
Dispersion correction -0.002295130 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -248.78131816 Eh
Final Single Point Energy -248.78361329
Nuclear Repulsion 176.99186113 Eh
Dispersion correction -0.002295130 Eh

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