GENERAL INFO

Title: SP_sm4-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337745
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 1.285029
C1 C6 1.506992
C1 C15 1.476976
N2 O3 1.528773
O3 H4 1.044701
O3 H5 0.971799
C6 C12 1.530424
C6 H8 1.092200
C6 H7 1.096022
O9 H11 0.963612
O9 H10 0.963955
C12 H14 1.094628
C12 F26 1.380536
C12 H13 1.093312
C15 C16 1.399908
C15 C17 1.400526
C16 H19 1.085434
C16 C18 1.390575
C17 C20 1.389710
C17 H21 1.085748
C18 H23 1.084321
C18 C22 1.393409
C20 H24 1.084525
C20 C22 1.393869
C22 H25 1.084724

Total SCF energy

Value Units
Total Energy -655.58333811679108 Eh
Nuclear Repulsion 797.86972738363932 Eh
Electronic Energy -1453.45305713411858 Eh
One Electron Energy -2463.27452647590690 Eh
Two Electron Energy 1009.82146934178832 Eh
Potential Energy -1308.22217984890312 Eh
Kinetic Energy 652.63884173211204 Eh
Virial Ratio 2.00451167812333
Dispersion correction -0.010213119 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -655.58333812 Eh
Final Single Point Energy -655.59355124
Nuclear Repulsion 797.86972738 Eh
Dispersion correction -0.010213119 Eh

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