GENERAL INFO

Title: SP_constrA4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484644
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C15H12F3
Calculation type: Single point
Method: DFT ( wb97x-d3bj )

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 C2 1.387644
C1 C6 1.389585
C1 C27 1.512876
C2 C3 1.386897
C2 H7 1.082816
C3 C4 1.390800
C3 H8 1.084730
C4 C11 1.525570
C4 C5 1.391812
C5 H9 1.085511
C5 C6 1.386576
C6 H10 1.083124
C11 H13 1.095187
C11 H12 1.088633
C11 C26 1.471353
H14 C26 1.089555
C15 C17 1.425854
C15 C26 1.384141
C15 C16 1.425948
C16 H19 1.084743
C16 C18 1.373430
C17 H21 1.082339
C17 C20 1.370708
C18 C22 1.396871
C18 H23 1.082689
C20 C22 1.401970
C20 H24 1.082830
C22 H25 1.085228
C27 F30 1.346514
C27 F28 1.342519
C27 F29 1.340803

Total SCF energy

Value Units
Total Energy -878.65436109477309 Eh
Nuclear Repulsion 1204.24859131415360 Eh
Electronic Energy -2082.90295615744799 Eh
One Electron Energy -3572.47471519194187 Eh
Two Electron Energy 1489.57175903449365 Eh
Potential Energy -1753.78438637766203 Eh
Kinetic Energy 875.13002528288894 Eh
Virial Ratio 2.00402721391115

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 6.033277479 -5.367837670 0.665439808
y 34.726300797 -28.419648688 6.306652109
z 0.469011077 -0.736760422 -0.267749346
μ [Debye] 16.133583155

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -878.65436109 Eh
Dispersion correction -0.06839989 Eh
Final Single Point Energy -878.72276098 Eh
Nuclear Repulsion 1204.24859131 Eh

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