GENERAL INFO

Title: SP_sm1-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337798
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 C10 1.491134
C1 N2 1.273785
C1 C6 1.509496
N2 O3 1.630517
O3 H4 0.974901
O3 H5 0.974900
C6 H8 1.093403
C6 H9 1.090250
C6 H7 1.093402
C10 H13 1.087259
C10 H12 1.094046
C10 H11 1.094042

Total SCF energy

Value Units
Total Energy -248.79450211216093 Eh
Nuclear Repulsion 183.80522430379753 Eh
Electronic Energy -432.59973267510895 Eh
One Electron Energy -692.06950740497859 Eh
Two Electron Energy 259.46977472986964 Eh
Potential Energy -496.40677823330486 Eh
Kinetic Energy 247.61227612114394 Eh
Virial Ratio 2.00477450476017
Dispersion correction -0.002628836 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -248.79450211 Eh
Final Single Point Energy -248.79713095
Nuclear Repulsion 183.8052243 Eh
Dispersion correction -0.002628836 Eh

Report data Creative Commons License
This HTML file Creative Commons License