GENERAL INFO

Title: SP_ts1-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337662
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H10NO
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 1.626571
C1 C10 1.441829
C1 N2 1.219518
C3 H5 1.090799
C3 H6 1.092995
C3 H4 1.090721
O7 H8 0.964296
O7 H9 0.964272
C10 C12 1.404154
C10 C11 1.406419
C11 H14 1.083598
C11 C13 1.386911
C12 C15 1.386108
C12 H16 1.084824
C13 C17 1.395407
C13 H18 1.084069
C15 C17 1.395729
C15 H19 1.083894
C17 H20 1.084910

Total SCF energy

Value Units
Total Energy -440.53171991051329 Eh
Nuclear Repulsion 484.87656742037768 Eh
Electronic Energy -925.40829144222857 Eh
One Electron Energy -1544.86667525269786 Eh
Two Electron Energy 619.45838381046929 Eh
Potential Energy -878.94404739773324 Eh
Kinetic Energy 438.41232748721995 Eh
Virial Ratio 2.00483424459216
Dispersion correction -0.006030963 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -440.53171991 Eh
Final Single Point Energy -440.53775087
Nuclear Repulsion 484.87656742 Eh
Dispersion correction -0.006030963 Eh

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