GENERAL INFO

Title: SP_ts6-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337607
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C3H10NO3
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 H6 1.081921
C1 N2 1.188670
C3 O13 1.306417
C3 H4 1.090903
C3 H5 1.090471
O7 H8 0.983010
O7 H9 0.963120
O10 H11 0.961452
O10 H12 0.961809
O13 C14 1.444275
C14 H15 1.086770
C14 H16 1.094128
C14 H17 1.091909

Total SCF energy

Value Units
Total Energy -400.44815124483614 Eh
Nuclear Repulsion 297.49665940436483 Eh
Electronic Energy -697.94482633466646 Eh
One Electron Energy -1125.96504068591594 Eh
Two Electron Energy 428.02021435124954 Eh
Potential Energy -799.16698473382883 Eh
Kinetic Energy 398.71883348899269 Eh
Virial Ratio 2.00433718603335
Dispersion correction -0.003765642 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -400.44815124 Eh
Final Single Point Energy -400.45191689
Nuclear Repulsion 297.4966594 Eh
Dispersion correction -0.003765642 Eh

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