GENERAL INFO

Title: SP_ts0-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337684
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 C6 1.496407
C1 N2 1.199314
C1 H14 1.199129
O3 H5 0.965482
O3 H4 0.965452
C6 H7 1.102873
C6 O9 1.381294
C6 H8 1.102900
O9 C10 1.432428
C10 H12 1.087792
C10 H13 1.095290
C10 H11 1.095244

Total SCF energy

Value Units
Total Energy -323.96796352010392 Eh
Nuclear Repulsion 232.50048712710728 Eh
Electronic Energy -556.46846161027634 Eh
One Electron Energy -891.62313250006889 Eh
Two Electron Energy 335.15467088979261 Eh
Potential Energy -646.50967977448386 Eh
Kinetic Energy 322.54171625437993 Eh
Virial Ratio 2.00442190015694
Dispersion correction -0.002965469 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -323.96796352 Eh
Final Single Point Energy -323.97092899
Nuclear Repulsion 232.50048713 Eh
Dispersion correction -0.002965469 Eh

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