GENERAL INFO

Title: SP_ts1-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337677
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H14NO3
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 C13 1.420930
C1 N2 1.208519
C1 C3 1.696098
C3 H6 1.090543
C3 H4 1.089797
C3 H5 1.089998
O7 H8 0.976685
O7 H9 0.961175
O10 H11 0.961157
O10 H12 0.961292
C13 C15 1.408584
C13 C14 1.412082
C14 C16 1.372633
C14 H17 1.084884
C15 C18 1.381780
C15 H19 1.085893
C16 C20 1.411535
C16 H21 1.083557
C18 C20 1.406667
C18 H22 1.082457
C20 O23 1.327347
O23 C24 1.427662
C24 H26 1.087753
C24 H25 1.094100
C24 H27 1.093969

Total SCF energy

Value Units
Total Energy -631.54264627489215 Eh
Nuclear Repulsion 757.64314992354218 Eh
Electronic Energy -1389.18580790143255 Eh
One Electron Energy -2348.07343520149516 Eh
Two Electron Energy 958.88762730006260 Eh
Potential Energy -1260.16356539504500 Eh
Kinetic Energy 628.62091912015285 Eh
Virial Ratio 2.00464783634440
Dispersion correction -0.008609611 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -631.54264627 Eh
Final Single Point Energy -631.55125589
Nuclear Repulsion 757.64314992 Eh
Dispersion correction -0.008609611 Eh

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