GENERAL INFO

Title: SP_sm5-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337726
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 C6 1.514117
C1 N2 1.270389
C1 C9 1.512515
N2 O3 1.623130
O3 H4 0.975945
O3 H5 0.975844
C6 H8 1.091553
C6 C17 1.530557
C6 H7 1.092738
C9 O12 1.385718
C9 H10 1.104752
C9 H11 1.097815
O12 C13 1.426169
C13 H14 1.095973
C13 H15 1.088328
C13 H16 1.096143
C17 F18 1.329114
C17 F20 1.343460
C17 F19 1.343170

Total SCF energy

Value Units
Total Energy -700.42279808751948 Eh
Nuclear Repulsion 709.16876443179933 Eh
Electronic Energy -1409.59155250892218 Eh
One Electron Energy -2357.95384546935702 Eh
Two Electron Energy 948.36229296043484 Eh
Potential Energy -1398.09549932903701 Eh
Kinetic Energy 697.67270124151742 Eh
Virial Ratio 2.00394181518226
Dispersion correction -0.007127091 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -700.42279809 Eh
Final Single Point Energy -700.42992518
Nuclear Repulsion 709.16876443 Eh
Dispersion correction -0.007127091 Eh

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