GENERAL INFO

Title: /DFT/TRA TRA_Conformer5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485210
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 1.080638
C1 C2 1.392084
C1 C6 1.392765
C2 C3 1.401960
C2 O11 1.348137
C3 H8 1.081683
C3 C4 1.387042
C4 C5 1.401112
C4 C16 1.530342
C5 H9 1.082938
C5 C6 1.384440
C6 H10 1.083811
O11 C12 1.423966
C12 H14 1.086897
C12 H15 1.093480
C12 H13 1.092695
C16 C17 1.534209
C16 C18 1.550925
C16 O31 1.423030
C17 H20 1.092488
C17 C19 1.526189
C17 H21 1.094967
C18 H23 1.093484
C18 C33 1.528286
C18 C22 1.534390
C19 H25 1.091516
C19 H26 1.093309
C19 C24 1.525673
C22 H28 1.093371
C22 H27 1.093611
C22 C24 1.526350
C24 H29 1.091419
C24 H30 1.096088
O31 H32 0.960079
C33 H35 1.088881
C33 H34 1.090971
C33 N36 1.508849
N36 C41 1.487827
N36 H45 1.026726
N36 C37 1.486329
C37 H40 1.087964
C37 H39 1.085950
C37 H38 1.088902
C41 H43 1.088870
C41 H44 1.088162
C41 H42 1.087914

Total SCF energy

Value Units
Total Energy -830.96795650869740 Eh
Nuclear Repulsion 1606.77492015058601 Eh
Electronic Energy -2437.74287543281025 Eh
One Electron Energy -4298.93892217933626 Eh
Two Electron Energy 1861.19604674652601 Eh
Potential Energy -1658.23460894302025 Eh
Kinetic Energy 827.26665243432274 Eh
Virial Ratio 2.00447413668070

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 8.389893581 -8.516240272 -0.126346690
y -5.833578623 3.796958710 -2.036619913
z 5.755365147 -4.443833564 1.311531583
μ [Debye] 6.165575886

Quadrupole moment

NUC ELEC TOTAL
xx 3143.853876359 -3204.059807227 -60.205930868
yy 1267.022052515 -1332.123757144 -65.101704630
zz 658.876669316 -734.604354270 -75.727684954
xy 511.812730503 -508.407994586 3.404735917
xz 114.305452483 -113.541213195 0.764239288
yz -184.862782790 178.986862831 -5.875919959
1/3 trace -67.011773
Anisotropy 18.13865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96795651 Eh
Dispersion correction -0.09798817 Eh
Final Single Point Energy -831.06574539 Eh
Nuclear Repulsion 1606.77492015 Eh
Zero point vibrational energy 0.40948698 Eh
Total enthalpy -830.63648029 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02823942 Eh
Rotational entropy 0.01588499 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06437263 Eh
Final Gibbs free energy -830.69981454 Eh

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