GENERAL INFO

Title: constrA18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484709
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C16H18N
Calculation type: Geometry optimization Restricted
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 1.415027
C1 N27 1.358741
C1 C6 1.414679
C2 C3 1.377111
C2 H7 1.080633
C3 C4 1.396174
C3 H8 1.085621
C4 C11 1.517585
C4 C5 1.395499
C5 H9 1.086327
C5 C6 1.378830
C6 H10 1.080552
C11 H13 1.094345
C11 H12 1.089828
C11 C26 1.463592
H14 C26 1.089075
C15 C26 1.393927
C15 C16 1.420633
C15 C17 1.420769
C16 H19 1.084677
C16 C18 1.375514
C17 C20 1.373465
C17 H21 1.082307
C18 H23 1.082779
C18 C22 1.395532
C20 H24 1.082917
C20 C22 1.399515
C22 H25 1.084935
N27 C28 1.453203
N27 C29 1.453949
C28 H31 1.094547
C28 H32 1.094981
C28 H30 1.087392
C29 H34 1.094562
C29 H35 1.094613
C29 H33 1.087375

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -675.49088203983638 Eh
Nuclear Repulsion 1076.01748744387851 Eh
Electronic Energy -1751.50837530724493 Eh
One Electron Energy -3029.29414118654313 Eh
Two Electron Energy 1277.78576587929820 Eh
Potential Energy -1347.68008962858926 Eh
Kinetic Energy 672.18920758875288 Eh
Virial Ratio 2.00491182306084

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -2.447800793 2.324548444 -0.123252349
y -11.466220215 13.783967904 2.317747689
z -0.261156260 -0.116506699 -0.377662959
μ [Debye] 5.977158277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -675.49088204 Eh
Dispersion correction -0.07712768 Eh
Final Single Point Energy -675.56887801 Eh
Nuclear Repulsion 1076.01748744 Eh

Report data Creative Commons License
This HTML file Creative Commons License