GENERAL INFO

Title: SP_B23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484591
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 1.447113
C1 N26 1.320631
C1 C6 1.443290
C2 C3 1.343197
C2 F35 1.343382
C3 H7 1.084282
C3 C4 1.440459
C4 C10 1.360776
C4 C5 1.437796
C5 H8 1.082209
C5 C6 1.350573
C6 H9 1.079431
C10 C25 1.485176
C10 H11 1.088363
H12 C25 1.093882
H13 C25 1.089145
C14 C16 1.390582
C14 C25 1.522371
C14 C15 1.392484
C15 H18 1.086292
C15 C17 1.387613
C16 C19 1.389052
C16 H20 1.085416
C17 C21 1.389810
C17 H22 1.083972
C19 H23 1.083887
C19 C21 1.388836
C21 H24 1.083821
N26 C28 1.469809
N26 C27 1.475086
C27 H30 1.090614
C27 H31 1.084296
C27 H29 1.088342
C28 H32 1.087498
C28 H34 1.088303
C28 H33 1.092760

Total SCF energy

Value Units
Total Energy -774.81877331109843 Eh
Nuclear Repulsion 1204.89721853737092 Eh
Electronic Energy -1979.71599476181063 Eh
One Electron Energy -3423.69710508971866 Eh
Two Electron Energy 1443.98111032790803 Eh
Potential Energy -1546.22651974560881 Eh
Kinetic Energy 771.40774643451039 Eh
Virial Ratio 2.00442182087535

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -8.435021238 7.805001577 -0.630019661
y -1.255270644 -1.311697849 -2.566968494
z -1.713746218 1.219425161 -0.494321056
μ [Debye] 6.834840152

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -774.81877331 Eh
Dispersion correction -0.07736662 Eh
Final Single Point Energy -774.89613993 Eh
Nuclear Repulsion 1204.89721854 Eh

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