GENERAL INFO

Title: SP_prod6-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337828
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 1.453937
C1 N2 1.143189
N2 C3 1.453349
C3 H5 1.099551
C3 H4 1.099588
C3 O13 1.372233
C6 C9 1.543474
C6 H8 1.094891
C6 H7 1.095113
C9 F10 1.323789
C9 F12 1.335533
C9 F11 1.336026
O13 C14 1.434348
C14 H16 1.087578
C14 H17 1.095327
C14 H15 1.095273

Total SCF energy

Value Units
Total Energy -624.03667623850936 Eh
Nuclear Repulsion 540.48410340158125 Eh
Electronic Energy -1164.52079363142934 Eh
One Electron Energy -1916.34578353198754 Eh
Two Electron Energy 751.82498990055819 Eh
Potential Energy -1245.60943873753149 Eh
Kinetic Energy 621.57276249902213 Eh
Virial Ratio 2.00396399888821
Dispersion correction -0.004051306 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -624.03667624 Eh
Final Single Point Energy -624.04072754
Nuclear Repulsion 540.4841034 Eh
Dispersion correction -0.004051306 Eh

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