GENERAL INFO

Title: SP_ts4-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337634
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H13FNO2
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 C12 1.433870
C1 N2 1.234545
C1 C3 1.601871
C3 H4 1.094736
C3 C9 1.529468
C3 H5 1.095966
O6 H7 0.965418
O6 H8 0.965555
C9 F27 1.376427
C9 H10 1.093552
C9 H11 1.092062
C12 C14 1.407935
C12 C13 1.413543
C13 H16 1.085079
C13 C15 1.372697
C14 C17 1.381617
C14 H18 1.082967
C15 H20 1.083675
C15 C19 1.411196
C17 H21 1.082480
C17 C19 1.407211
C19 O22 1.325803
O22 C23 1.428325
C23 H26 1.093975
C23 H24 1.093894
C23 H25 1.087655

Total SCF energy

Value Units
Total Energy -693.64482895839842 Eh
Nuclear Repulsion 865.07499864318800 Eh
Electronic Energy -1558.71978385283683 Eh
One Electron Energy -2646.70445938164630 Eh
Two Electron Energy 1087.98467552880948 Eh
Potential Energy -1384.16775147544558 Eh
Kinetic Energy 690.52292251704705 Eh
Virial Ratio 2.00452107575223
Dispersion correction -0.009917123 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -693.64482896 Eh
Final Single Point Energy -693.65474608
Nuclear Repulsion 865.07499864 Eh
Dispersion correction -0.009917123 Eh

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