GENERAL INFO

Title: /DFT/TRA TRA_Conformer3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485208
Program: Orca 6.0.1 - RELEASE
Author: McLachlan, Dawson
Formula: C16H26NO2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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
C1 H7 1.082520
C1 C6 1.375752
C1 C2 1.400857
C2 O11 1.348350
C2 C3 1.390246
C3 C4 1.399849
C3 H8 1.080960
C4 C16 1.525823
C4 C5 1.385130
C5 H9 1.082050
C5 C6 1.398318
C6 H10 1.083754
O11 C12 1.419177
C12 H13 1.093725
C12 H14 1.087040
C12 H15 1.094303
C16 C18 1.546911
C16 C17 1.532846
C16 O31 1.444506
C17 C19 1.527332
C17 H20 1.092351
C17 H21 1.094678
C18 C22 1.531820
C18 H23 1.094140
C18 C33 1.530067
C19 C24 1.526927
C19 H25 1.091441
C19 H26 1.093480
C22 C24 1.528094
C22 H27 1.093799
C22 H28 1.092495
C24 H29 1.091385
C24 H30 1.095750
O31 H32 0.960841
C33 H35 1.090598
C33 N36 1.511577
C33 H34 1.088156
N36 C41 1.488534
N36 H45 1.033882
N36 C37 1.488979
C37 H38 1.089083
C37 H39 1.087671
C37 H40 1.088529
C41 H43 1.088944
C41 H42 1.085037
C41 H44 1.088356

Total SCF energy

Value Units
Total Energy -830.96750533207637 Eh
Nuclear Repulsion 1601.77357879218835 Eh
Electronic Energy -2432.74107830748471 Eh
One Electron Energy -4288.97664144787814 Eh
Two Electron Energy 1856.23556314039320 Eh
Potential Energy -1658.23851433496748 Eh
Kinetic Energy 827.27100900289099 Eh
Virial Ratio 2.00446830154684

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 14.773758901 -12.958920884 1.814838017
y -4.313061002 2.096857925 -2.216203077
z 5.299370357 -4.918293359 0.381076998
μ [Debye] 7.345054218

Quadrupole moment

NUC ELEC TOTAL
xx 2800.119173406 -2870.083617049 -69.964443643
yy 1619.903074898 -1677.718989810 -57.815914912
zz 651.837246504 -726.277735599 -74.440489095
xy -339.651155962 331.482524291 -8.168631671
xz -55.120580739 54.302828037 -0.817752702
yz 176.416200002 -173.168178358 3.248021643
1/3 trace -67.406949
Anisotropy 21.350265

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96750533 Eh
Dispersion correction -0.09727372 Eh
Final Single Point Energy -831.06475682 Eh
Nuclear Repulsion 1601.77357879 Eh
Zero point vibrational energy 0.41010472 Eh
Total enthalpy -830.63438736 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02716085 Eh
Rotational entropy 0.01593737 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06334643 Eh
Final Gibbs free energy -830.69912695 Eh

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