GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504922
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C18H25N2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C4 1.524929
N1 H45 1.020467
N1 H25 1.019308
N1 C9 1.467449
N2 C15 1.421170
N2 H39 1.004283
N2 C12 1.362577
C3 C4 1.526816
C3 H21 1.096969
C3 H22 1.091217
C3 C5 1.537746
C4 H23 1.090306
C4 C6 1.514996
C5 C8 1.529386
C5 C7 1.526729
C5 H24 1.093009
C6 H28 1.092859
C6 H27 1.089085
C6 H26 1.088221
C7 H30 1.093179
C7 H31 1.090523
C7 H29 1.089761
C8 H33 1.097009
C8 H32 1.089366
C8 H34 1.094302
C9 C11 1.384031
C9 C10 1.383988
C10 H35 1.084465
C10 C13 1.378253
C11 C14 1.377030
C11 H36 1.084442
C12 C13 1.405365
C12 C14 1.405609
C13 H37 1.080276
C14 H38 1.082556
C15 C17 1.389807
C15 C16 1.388289
C16 C18 1.386410
C16 H40 1.083083
C17 H41 1.082967
C17 C19 1.385229
C18 H42 1.082080
C18 C20 1.386111
C19 H43 1.082213
C19 C20 1.387470
C20 H44 1.081906

Total SCF energy

Value Units
Total Energy -810.32806280206705 Eh
Nuclear Repulsion 1478.63740738438764 Eh
Electronic Energy -2288.96547059724435 Eh
One Electron Energy -4011.44066555951304 Eh
Two Electron Energy 1722.47519496226892 Eh
Potential Energy -1616.85332889931829 Eh
Kinetic Energy 806.52526609725123 Eh
Virial Ratio 2.00471503728980

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -31.774702836 29.208054075 -2.566648762
y -6.439415231 4.347799839 -2.091615391
z 5.105099890 -4.532001198 0.573098692
μ [Debye] 8.540964345

Quadrupole moment

NUC ELEC TOTAL
xx 6439.631266740 -6479.704004150 -40.072737410
yy 1868.952319206 -1935.512232112 -66.559912906
zz 758.104223348 -840.043520344 -81.939296996
xy 2183.765924062 -2168.589657942 15.176266120
xz -1105.879168048 1097.048227332 -8.830940716
yz -682.667093197 676.327418571 -6.339674627
1/3 trace -62.857316
Anisotropy 48.897244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.3280628 Eh
Dispersion correction -0.02033309 Eh
Final Single Point Energy -810.35076399 Eh
Nuclear Repulsion 1478.63740738 Eh
Zero point vibrational energy 0.40275607 Eh
Total enthalpy -809.92741001 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02992183 Eh
Rotational entropy 0.01647436 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06667106 Eh
Final Gibbs free energy -809.99408106 Eh

Report data Creative Commons License
This HTML file Creative Commons License