GENERAL INFO

Title: SP_sm5-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337728
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H6F6NO
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 1.509182
C1 N2 1.276443
C1 C9 1.510438
N2 O3 1.529393
O3 H5 0.993350
O3 H4 0.975248
C6 H8 1.091718
C6 H7 1.094236
C6 C16 1.530592
C9 H10 1.090920
C9 C12 1.524546
C9 H11 1.093667
C12 F14 1.328607
C12 F13 1.316388
C12 F15 1.392541
C16 F17 1.327257
C16 F19 1.348101
C16 F18 1.339632

Total SCF energy

Value Units
Total Energy -923.00469749988235 Eh
Nuclear Repulsion 945.83170844177391 Eh
Electronic Energy -1868.83641914784926 Eh
One Electron Energy -3138.59974000541479 Eh
Two Electron Energy 1269.76332085756553 Eh
Potential Energy -1842.65370652011188 Eh
Kinetic Energy 919.64900902022964 Eh
Virial Ratio 2.00364887956899
Dispersion correction -0.007721098 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -923.0046975 Eh
Final Single Point Energy -923.0124186
Nuclear Repulsion 945.83170844 Eh
Dispersion correction -0.007721098 Eh

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