GENERAL INFO

Title: SP_prod6-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337832
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H8NO
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 C6 1.446158
C1 N2 1.145054
N2 C3 1.450211
C3 H4 1.099395
C3 H5 1.099395
C3 O10 1.373922
C6 H9 1.093393
C6 H7 1.093790
C6 H8 1.093707
O10 C11 1.432608
C11 H13 1.087645
C11 H14 1.095515
C11 H12 1.095520

Total SCF energy

Value Units
Total Energy -286.94055731752087 Eh
Nuclear Repulsion 224.24375590333071 Eh
Electronic Energy -511.18431759207738 Eh
One Electron Energy -822.54752315511143 Eh
Two Electron Energy 311.36320556303406 Eh
Potential Energy -572.49850919951564 Eh
Kinetic Energy 285.55795188199482 Eh
Virial Ratio 2.00484176828701
Dispersion correction -0.002273450 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -286.94055732 Eh
Final Single Point Energy -286.94283077
Nuclear Repulsion 224.2437559 Eh
Dispersion correction -0.002273450 Eh

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