GENERAL INFO

Title: SP_sm6-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337708
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H9F3NO2
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 C9 1.507129
C1 C6 1.517594
C1 N2 1.272575
N2 O3 1.542667
O3 H4 0.974215
O3 H5 0.992276
C6 H8 1.098300
C6 O16 1.391456
C6 H7 1.103744
C9 H11 1.093230
C9 C12 1.520983
C9 H10 1.092455
C12 F14 1.328687
C12 F13 1.317923
C12 F15 1.394656
O16 C17 1.426569
C17 H18 1.095723
C17 H19 1.088444
C17 H20 1.096352

Total SCF energy

Value Units
Total Energy -700.43032519642964 Eh
Nuclear Repulsion 711.32707200057860 Eh
Electronic Energy -1411.75739591112233 Eh
One Electron Energy -2361.07872643885185 Eh
Two Electron Energy 949.32133052772940 Eh
Potential Energy -1398.10087719294506 Eh
Kinetic Energy 697.67055199651531 Eh
Virial Ratio 2.00395569684290
Dispersion correction -0.006951295 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -700.4303252 Eh
Final Single Point Energy -700.43727649
Nuclear Repulsion 711.327072 Eh
Dispersion correction -0.006951295 Eh

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