GENERAL INFO

Title: SP_prod5-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337837
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H7F3NO
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 1.476670
C1 N2 1.144078
N2 C3 1.427847
C3 H5 1.092112
C3 H4 1.092527
C3 C14 1.538425
C6 H7 1.103184
C6 H8 1.103424
C6 O9 1.384117
O9 C10 1.434223
C10 H13 1.095258
C10 H12 1.087771
C10 H11 1.095355
C14 F17 1.334999
C14 F16 1.336227
C14 F15 1.325399

Total SCF energy

Value Units
Total Energy -624.03043090626852 Eh
Nuclear Repulsion 542.34676548371340 Eh
Electronic Energy -1166.37722246324256 Eh
One Electron Energy -1920.12276531594898 Eh
Two Electron Energy 753.74554285270654 Eh
Potential Energy -1245.59778426158709 Eh
Kinetic Energy 621.56735335531846 Eh
Virial Ratio 2.00396268809431
Dispersion correction -0.004059885 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -624.03043091 Eh
Final Single Point Energy -624.03449079
Nuclear Repulsion 542.34676548 Eh
Dispersion correction -0.004059885 Eh

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