GENERAL INFO

Title: SP_ts4-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337621
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H13FNO2
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 1.206830
C1 C3 1.696477
C1 C15 1.437866
C3 C12 1.525361
C3 H5 1.091823
C3 H4 1.096336
O6 H8 0.961712
O6 H7 0.978379
O9 H10 0.961428
O9 H11 0.961657
C12 H13 1.092566
C12 H14 1.092861
C12 F26 1.377210
C15 C16 1.406188
C15 C17 1.404458
C16 C18 1.387973
C16 H19 1.085229
C17 H21 1.085174
C17 C20 1.385535
C18 C22 1.394511
C18 H23 1.084037
C20 C22 1.396388
C20 H24 1.083915
C22 H25 1.084889

Total SCF energy

Value Units
Total Energy -655.55960708324733 Eh
Nuclear Repulsion 761.17801720952104 Eh
Electronic Energy -1416.73765019838766 Eh
One Electron Energy -2389.79351150815592 Eh
Two Electron Energy 973.05586130976815 Eh
Potential Energy -1308.18324827748347 Eh
Kinetic Energy 652.62364119423614 Eh
Virial Ratio 2.00449871212701
Dispersion correction -0.008945900 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -655.55960708 Eh
Final Single Point Energy -655.56855298
Nuclear Repulsion 761.17801721 Eh
Dispersion correction -0.008945900 Eh

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