GENERAL INFO

Title: SP_sm0-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337808
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 1.262420
C1 H14 1.097497
C1 C6 1.500833
N2 O3 1.627427
O3 H5 0.976178
O3 H4 0.976131
C6 H8 1.103634
C6 O9 1.385289
C6 H7 1.104172
O9 C10 1.424854
C10 H12 1.088257
C10 H13 1.096499
C10 H11 1.096518

Total SCF energy

Value Units
Total Energy -323.98512128059298 Eh
Nuclear Repulsion 243.72563127856591 Eh
Electronic Energy -567.71075595054094 Eh
One Electron Energy -913.92108710675586 Eh
Two Electron Energy 346.21033115621486 Eh
Potential Energy -646.53368307978985 Eh
Kinetic Energy 322.54856179919688 Eh
Virial Ratio 2.00445377735800
Dispersion correction -0.002990822 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -323.98512128 Eh
Final Single Point Energy -323.9881121
Nuclear Repulsion 243.72563128 Eh
Dispersion correction -0.002990822 Eh

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