GENERAL INFO

Title: SP_ts6-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337600
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 C12 1.484448
C1 N2 1.197660
C1 C3 1.785883
C3 H4 1.092039
C3 H5 1.090723
C3 O19 1.321365
O6 H8 0.963981
O6 H7 0.984990
O9 H10 0.961681
O9 H11 0.962037
C12 H14 1.092646
C12 H13 1.092418
C12 C15 1.528572
C15 F18 1.348471
C15 F16 1.327935
C15 F17 1.337705
O19 C20 1.440831
C20 H23 1.092480
C20 H22 1.087147
C20 H21 1.094350

Total SCF energy

Value Units
Total Energy -776.89226129572955 Eh
Nuclear Repulsion 788.39906611278184 Eh
Electronic Energy -1565.29127244307847 Eh
One Electron Energy -2620.50842593871494 Eh
Two Electron Energy 1055.21715349563647 Eh
Potential Energy -1550.74010190039235 Eh
Kinetic Energy 773.84784060466268 Eh
Virial Ratio 2.00393413347085
Dispersion correction -0.008102041 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -776.8922613 Eh
Final Single Point Energy -776.90036334
Nuclear Repulsion 788.39906611 Eh
Dispersion correction -0.008102041 Eh

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