GENERAL INFO

Title: /DFT/TRA TRA_Conformer14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485219
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 1.397610
C1 C6 1.382118
C1 H7 1.082613
C2 C3 1.396328
C2 O11 1.348222
C3 C4 1.397284
C3 H8 1.079309
C4 C5 1.392414
C4 C16 1.530466
C5 C6 1.393697
C5 H9 1.083064
C6 H10 1.083710
O11 C12 1.421434
C12 H13 1.094275
C12 H14 1.086914
C12 H15 1.092919
C16 C17 1.533303
C16 O31 1.424471
C16 C18 1.551346
C17 H20 1.092418
C17 C19 1.526977
C17 H21 1.094996
C18 H23 1.093406
C18 C33 1.528670
C18 C22 1.533428
C19 H25 1.091488
C19 H26 1.093556
C19 C24 1.526061
C22 H28 1.093275
C22 H27 1.093620
C22 C24 1.526808
C24 H29 1.091398
C24 H30 1.096075
O31 H32 0.959759
C33 H34 1.090920
C33 H35 1.089051
C33 N36 1.509675
N36 C37 1.486827
N36 H45 1.025964
N36 C41 1.487485
C37 H39 1.086034
C37 H38 1.088813
C37 H40 1.087978
C41 H44 1.088893
C41 H42 1.088152
C41 H43 1.087675

Total SCF energy

Value Units
Total Energy -830.96554451843713 Eh
Nuclear Repulsion 1616.45671002941049 Eh
Electronic Energy -2447.42226033292263 Eh
One Electron Energy -4318.04462391387369 Eh
Two Electron Energy 1870.62236358095106 Eh
Potential Energy -1658.23199835742389 Eh
Kinetic Energy 827.26645383898676 Eh
Virial Ratio 2.00447146220215

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 11.953004047 -11.386684002 0.566320045
y -6.179072619 4.131090311 -2.047982308
z 0.525368867 0.125369638 0.650738505
μ [Debye] 5.648519450

Quadrupole moment

NUC ELEC TOTAL
xx 2765.601136777 -2836.750354806 -71.149218029
yy 1257.614241997 -1322.353550173 -64.739308176
zz 813.649945630 -884.580181871 -70.930236241
xy 453.785314501 -451.380203138 2.405111363
xz 3.944270831 0.406331038 4.350601869
yz -207.544187506 201.799739432 -5.744448074
1/3 trace -68.939587
Anisotropy 14.589866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96554452 Eh
Dispersion correction -0.09862919 Eh
Final Single Point Energy -831.06442248 Eh
Nuclear Repulsion 1616.45671003 Eh
Zero point vibrational energy 0.4093917 Eh
Total enthalpy -830.63587476 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02819949 Eh
Rotational entropy 0.01585587 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06430358 Eh
Final Gibbs free energy -830.69822846 Eh

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