GENERAL INFO

Title: SP_ts2-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337657
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H16NO3
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 C3 1.680994
C1 N2 1.213128
C1 C16 1.430126
C3 H4 1.095112
C3 H5 1.091978
C3 C12 1.512610
O6 H8 0.961941
O6 H7 0.978765
O9 H10 0.961189
O9 H11 0.961446
C12 H14 1.090714
C12 H15 1.094326
C12 H13 1.091585
C16 C17 1.406508
C16 C18 1.410598
C17 C19 1.383254
C17 H20 1.084867
C18 H22 1.085122
C18 C21 1.373610
C19 H24 1.082522
C19 C23 1.405194
C21 C23 1.410695
C21 H25 1.083549
C23 O26 1.329258
O26 C27 1.426778
C27 H30 1.094134
C27 H29 1.087773
C27 H28 1.094151

Total SCF energy

Value Units
Total Energy -670.86565959682889 Eh
Nuclear Repulsion 866.83843104846255 Eh
Electronic Energy -1537.70405380173088 Eh
One Electron Energy -2617.55515460592915 Eh
Two Electron Energy 1079.85110080419827 Eh
Potential Energy -1338.58024449698905 Eh
Kinetic Energy 667.71458490016005 Eh
Virial Ratio 2.00471919405076
Dispersion correction -0.010412446 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -670.8656596 Eh
Final Single Point Energy -670.87607204
Nuclear Repulsion 866.83843105 Eh
Dispersion correction -0.010412446 Eh

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