GENERAL INFO

Title: SP_sm4-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337752
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H11FNO
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 C6 1.503202
C1 N2 1.278728
C1 C9 1.510791
N2 O3 1.528241
O3 H5 1.013869
O3 H4 0.973048
C6 H8 1.092082
C6 C17 1.534763
C6 H7 1.095865
C9 H11 1.096919
C9 H10 1.093282
C9 C12 1.516871
C12 H14 1.088744
C12 C13 1.338676
C13 H16 1.088776
C13 H15 1.085187
C17 F20 1.376497
C17 H19 1.093835
C17 H18 1.095266

Total SCF energy

Value Units
Total Energy -464.76145857374348 Eh
Nuclear Repulsion 458.27100886245921 Eh
Electronic Energy -923.03245273364382 Eh
One Electron Energy -1529.43913085687268 Eh
Two Electron Energy 606.40667812322886 Eh
Potential Energy -927.41693577738613 Eh
Kinetic Energy 462.65547720364265 Eh
Virial Ratio 2.00455194301995
Dispersion correction -0.006661120 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -464.76145857 Eh
Final Single Point Energy -464.76811969
Nuclear Repulsion 458.27100886 Eh
Dispersion correction -0.006661120 Eh

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