GENERAL INFO

Title: SP_constrB23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484665
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H17FN
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 1.447422
C1 N26 1.320417
C1 C6 1.443382
C2 C3 1.343031
C2 F35 1.343350
C3 H7 1.084291
C3 C4 1.440706
C4 C10 1.360465
C4 C5 1.438214
C5 H8 1.082222
C5 C6 1.350488
C6 H9 1.079437
C10 C25 1.484915
C10 H11 1.088457
H12 C25 1.093773
H13 C25 1.089555
C14 C16 1.391011
C14 C25 1.521970
C14 C15 1.391965
C15 H18 1.086290
C15 C17 1.388045
C16 C19 1.388688
C16 H20 1.085348
C17 C21 1.390293
C17 H22 1.083999
C19 H23 1.083875
C19 C21 1.388226
C21 H24 1.083820
N26 C28 1.469914
N26 C27 1.475151
C27 H30 1.090604
C27 H31 1.084328
C27 H29 1.088321
C28 H32 1.087490
C28 H34 1.088282
C28 H33 1.092763

Total SCF energy

Value Units
Total Energy -774.81874343976551 Eh
Nuclear Repulsion 1204.45402221451968 Eh
Electronic Energy -1979.27276566259366 Eh
One Electron Energy -3422.80621378467595 Eh
Two Electron Energy 1443.53344812208229 Eh
Potential Energy -1546.22657461829067 Eh
Kinetic Energy 771.40783117852504 Eh
Virial Ratio 2.00442167181014

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -8.679656118 7.991063424 -0.688592694
y -1.081726745 -1.496655465 -2.578382210
z -0.594598877 0.204644131 -0.389954746
μ [Debye] 6.855450878

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -774.81874344 Eh
Dispersion correction -0.07734275 Eh
Final Single Point Energy -774.89608619 Eh
Nuclear Repulsion 1204.45402221 Eh

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