GENERAL INFO

Title: SP_sm5-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337723
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H10F3N2O2
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 N2 1.280882
C1 C6 1.508416
C1 C13 1.482089
N2 O3 1.503629
O3 H4 1.065520
O3 H5 0.972392
C6 C12 1.527367
C6 H8 1.091491
C6 H7 1.093967
O9 H11 0.964381
O9 H10 0.964709
C12 F25 1.349304
C12 F23 1.332692
C12 F24 1.338970
C13 C14 1.393334
C13 C15 1.394232
C14 H17 1.085024
C14 C16 1.393896
C15 H19 1.085074
C15 C18 1.392469
C16 N22 1.333032
C16 H20 1.085962
C18 N22 1.333371
C18 H21 1.086261

Total SCF energy

Value Units
Total Energy -870.15221766806167 Eh
Nuclear Repulsion 1076.54914109525225 Eh
Electronic Energy -1946.70132214105570 Eh
One Electron Energy -3316.47650221610320 Eh
Two Electron Energy 1369.77518007504750 Eh
Potential Energy -1736.77720549294031 Eh
Kinetic Energy 866.62498782487864 Eh
Virial Ratio 2.00407007632221
Dispersion correction -0.011048093 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -870.15221767 Eh
Final Single Point Energy -870.16326576
Nuclear Repulsion 1076.5491411 Eh
Dispersion correction -0.011048093 Eh

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