GENERAL INFO

Title: SP_ts4-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337618
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H10FN2O
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 1.452467
C1 C3 1.648216
C1 N2 1.211607
C3 H5 1.095353
C3 C9 1.530294
C3 H4 1.095977
O6 H7 0.964068
O6 H8 0.964159
C9 F22 1.373752
C9 H10 1.093243
C9 H11 1.092346
C12 C13 1.398302
C12 C14 1.397743
C13 H16 1.083371
C13 C15 1.393753
C14 H18 1.084539
C14 C17 1.391818
C15 N19 1.333156
C15 H20 1.085590
C17 H21 1.085487
C17 N19 1.334179

Total SCF energy

Value Units
Total Energy -595.12029745493805 Eh
Nuclear Repulsion 667.09221120901088 Eh
Electronic Energy -1262.21252628089405 Eh
One Electron Energy -2119.06987139240528 Eh
Two Electron Energy 856.85734511151111 Eh
Potential Energy -1187.60108916571335 Eh
Kinetic Energy 592.48079171077541 Eh
Virial Ratio 2.00445500644256
Dispersion correction -0.007777204 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -595.12029745 Eh
Final Single Point Energy -595.12807466
Nuclear Repulsion 667.09221121 Eh
Dispersion correction -0.007777204 Eh

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