GENERAL INFO

Title: SP_prod5-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337843
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H9F3NO
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 N2 1.157433
C1 C7 1.393575
N2 C3 1.421132
C3 H5 1.092297
C3 H4 1.092257
C3 C6 1.534588
C6 F23 1.338286
C6 F17 1.329422
C6 F24 1.336948
C7 C9 1.418730
C7 C8 1.411918
C8 C10 1.377745
C8 H11 1.084793
C9 H13 1.084423
C9 C12 1.369941
C10 H15 1.082212
C10 C14 1.411009
C12 H16 1.083608
C12 C14 1.414355
C14 O18 1.320803
O18 C19 1.430998
C19 H20 1.093573
C19 H21 1.087461
C19 H22 1.093499

Total SCF energy

Value Units
Total Energy -815.81498598675364 Eh
Nuclear Repulsion 936.36328213534011 Eh
Electronic Energy -1752.17826620705569 Eh
One Electron Energy -2959.30897320207850 Eh
Two Electron Energy 1207.13070699502282 Eh
Potential Energy -1628.21138192038620 Eh
Kinetic Energy 812.39639593363256 Eh
Virial Ratio 2.00420803202751
Dispersion correction -0.007508111 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -815.81498599 Eh
Final Single Point Energy -815.8224941
Nuclear Repulsion 936.36328214 Eh
Dispersion correction -0.007508111 Eh

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