GENERAL INFO

Title: SP_ts6-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337606
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H8NO2
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 1.209556
C1 H6 1.086132
C1 C3 1.682153
C3 H4 1.093165
C3 H5 1.092659
C3 O10 1.336261
O7 H9 0.967791
O7 H8 0.967977
O10 C11 1.436157
C11 H12 1.093041
C11 H13 1.087281
C11 H14 1.095944

Total SCF energy

Value Units
Total Energy -323.98197477144123 Eh
Nuclear Repulsion 236.64775892652884 Eh
Electronic Energy -560.62976765181315 Eh
One Electron Energy -900.04210707884647 Eh
Two Electron Energy 339.41233942703332 Eh
Potential Energy -646.54202187450517 Eh
Kinetic Energy 322.56004710306394 Eh
Virial Ratio 2.00440825725674
Dispersion correction -0.002966250 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -323.98197477 Eh
Final Single Point Energy -323.98494102
Nuclear Repulsion 236.64775893 Eh
Dispersion correction -0.002966250 Eh

Report data Creative Commons License
This HTML file Creative Commons License