GENERAL INFO

Title: SP_sm5-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337727
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO3
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 1.278011
C1 C6 1.505889
C1 C12 1.512592
N2 O3 1.437691
O3 H5 1.053140
O3 H4 1.042789
C6 H8 1.091225
C6 C20 1.523708
C6 H7 1.093978
O9 H10 0.963765
O9 H11 0.963951
C12 H13 1.093778
C12 H14 1.099405
C12 O15 1.425897
O15 C16 1.438927
C16 H18 1.088170
C16 H17 1.093699
C16 H19 1.092227
C20 F21 1.330888
C20 F23 1.341329
C20 F22 1.352596

Total SCF energy

Value Units
Total Energy -776.92679858255599 Eh
Nuclear Repulsion 813.16118505147892 Eh
Electronic Energy -1590.08801385455763 Eh
One Electron Energy -2669.77256374396165 Eh
Two Electron Energy 1079.68454988940402 Eh
Potential Energy -1550.78965251476075 Eh
Kinetic Energy 773.86285393220476 Eh
Virial Ratio 2.00395928637068
Dispersion correction -0.008001931 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -776.92679858 Eh
Final Single Point Energy -776.93480051
Nuclear Repulsion 813.16118505 Eh
Dispersion correction -0.008001931 Eh

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