GENERAL INFO

Title: /DFT/TRA TRA_Conformer6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485211
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 C2 1.395755
C1 C6 1.388482
C1 H7 1.080683
C2 C3 1.396280
C2 O11 1.348478
C3 C4 1.389672
C3 H8 1.083514
C4 C5 1.397708
C4 C16 1.531199
C5 H9 1.081160
C5 C6 1.390168
C6 H10 1.083848
O11 C12 1.424191
C12 H14 1.092651
C12 H13 1.086904
C12 H15 1.093360
C16 C17 1.534559
C16 O31 1.423785
C16 C18 1.550593
C17 H21 1.095054
C17 C19 1.525806
C17 H20 1.092506
C18 C33 1.527880
C18 H23 1.093058
C18 C22 1.535173
C19 H25 1.091509
C19 H26 1.093485
C19 C24 1.525375
C22 H27 1.093563
C22 H28 1.093507
C22 C24 1.526030
C24 H29 1.091425
C24 H30 1.095991
O31 H32 0.959966
C33 H34 1.091114
C33 H35 1.088905
C33 N36 1.508154
N36 H45 1.027757
N36 C37 1.486988
N36 C41 1.487765
C37 H40 1.088954
C37 H38 1.085549
C37 H39 1.087974
C41 H44 1.088136
C41 H42 1.087817
C41 H43 1.088892

Total SCF energy

Value Units
Total Energy -830.96784791836376 Eh
Nuclear Repulsion 1608.03131118236274 Eh
Electronic Energy -2438.99916471422694 Eh
One Electron Energy -4301.46057267111519 Eh
Two Electron Energy 1862.46140795688848 Eh
Potential Energy -1658.23431721128736 Eh
Kinetic Energy 827.26646929292349 Eh
Virial Ratio 2.00447422778854

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 7.013875417 -7.172453795 -0.158578378
y -6.168986434 3.773441155 -2.395545279
z 5.190310090 -4.832906911 0.357403179
μ [Debye] 6.169568072

Quadrupole moment

NUC ELEC TOTAL
xx 2915.356515448 -2977.029380142 -61.672864694
yy 1385.468927211 -1447.953192859 -62.484265648
zz 695.541579499 -772.127478320 -76.585898821
xy 316.608787135 -314.300166850 2.308620285
xz -50.927529881 50.948175997 0.020646116
yz 6.634805648 -9.092940106 -2.458134458
1/3 trace -66.914343
Anisotropy 15.654847

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96784792 Eh
Dispersion correction -0.09800009 Eh
Final Single Point Energy -831.06570982 Eh
Nuclear Repulsion 1608.03131118 Eh
Zero point vibrational energy 0.40955045 Eh
Total enthalpy -830.63644688 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0279248 Eh
Rotational entropy 0.01589939 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06407241 Eh
Final Gibbs free energy -830.69978811 Eh

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