GENERAL INFO

Title: SP_prod1-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337872
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H8N
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 1.146489
C1 C7 1.455015
N2 C3 1.431208
C3 H4 1.090585
C3 H6 1.090524
C3 H5 1.090601
C7 H8 1.095916
C7 H9 1.095794
C7 C10 1.541577
C10 H13 1.090953
C10 H12 1.090751
C10 H11 1.090993

Total SCF energy

Value Units
Total Energy -211.73329421790942 Eh
Nuclear Repulsion 161.61700777092096 Eh
Electronic Energy -373.35030080603286 Eh
One Electron Energy -595.27252680207800 Eh
Two Electron Energy 221.92222599604514 Eh
Potential Energy -422.33746521649914 Eh
Kinetic Energy 210.60417099858975 Eh
Virial Ratio 2.00536135259794
Dispersion correction -0.001990670 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -211.73329422 Eh
Final Single Point Energy -211.73528489
Nuclear Repulsion 161.61700777 Eh
Dispersion correction -0.001990670 Eh

Report data Creative Commons License
This HTML file Creative Commons License