GENERAL INFO

Title: SP_sm5-3bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337733
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H11F3NO2
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 1.280044
C1 C6 1.506594
C1 C12 1.510744
N2 O3 1.461554
O3 H4 1.063883
O3 H5 0.999946
C6 H8 1.091390
C6 C20 1.526305
C6 H7 1.093554
O9 H10 0.964657
O9 H11 0.964546
C12 H13 1.091884
C12 H14 1.096559
C12 C15 1.515574
C15 H17 1.088861
C15 C16 1.337191
C16 H19 1.088592
C16 H18 1.085014
C20 F21 1.332880
C20 F22 1.341246
C20 F23 1.347931

Total SCF energy

Value Units
Total Energy -739.78465935146630 Eh
Nuclear Repulsion 779.23236918070711 Eh
Electronic Energy -1519.01705639758416 Eh
One Electron Energy -2549.78029200047922 Eh
Two Electron Energy 1030.76323560289507 Eh
Potential Energy -1476.58192315737074 Eh
Kinetic Energy 736.79726380590444 Eh
Virial Ratio 2.00405456927206
Dispersion correction -0.008510218 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -739.78465935 Eh
Final Single Point Energy -739.79316957
Nuclear Repulsion 779.23236918 Eh
Dispersion correction -0.008510218 Eh

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