GENERAL INFO

Title: /DFT/TRA TRA_Conformer1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485206
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 1.389338
C1 C6 1.392155
C1 H7 1.080532
C2 C3 1.400167
C2 O11 1.352102
C3 C4 1.383884
C3 H8 1.082305
C4 C5 1.398265
C4 C16 1.524837
C5 C6 1.383114
C5 H9 1.083014
C6 H10 1.083583
O11 C12 1.423144
C12 H13 1.087137
C12 H14 1.093334
C12 H15 1.092867
C16 C18 1.546761
C16 C17 1.532504
C16 O31 1.444657
C17 H21 1.094743
C17 C19 1.527254
C17 H20 1.092128
C18 H23 1.094165
C18 C33 1.530297
C18 C22 1.531844
C19 H25 1.091420
C19 H26 1.093557
C19 C24 1.526911
C22 H27 1.093820
C22 H28 1.092671
C22 C24 1.528062
C24 H29 1.091413
C24 H30 1.095625
O31 H32 0.960863
C33 N36 1.512270
C33 H35 1.090550
C33 H34 1.088167
N36 C41 1.488503
N36 C37 1.489140
N36 H45 1.033865
C37 H39 1.088488
C37 H40 1.089071
C37 H38 1.087565
C41 H43 1.085021
C41 H42 1.088363
C41 H44 1.088956

Total SCF energy

Value Units
Total Energy -830.96980070615041 Eh
Nuclear Repulsion 1597.10675640481986 Eh
Electronic Energy -2428.07655665160519 Eh
One Electron Energy -4279.84687814351037 Eh
Two Electron Energy 1851.77032149190518 Eh
Potential Energy -1658.23762416013233 Eh
Kinetic Energy 827.26782345398203 Eh
Virial Ratio 2.00447494408366

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 10.626108714 -9.800056901 0.826051813
y -6.805462647 4.589083087 -2.216379561
z 2.110650102 -1.720660305 0.389989797
μ [Debye] 6.093317003

Quadrupole moment

NUC ELEC TOTAL
xx 3393.160614644 -3450.523706166 -57.363091522
yy 1417.850010830 -1480.032465837 -62.182455007
zz 456.187985518 -534.302347331 -78.114361812
xy 29.752998724 -33.779319207 -4.026320483
xz -15.532692998 14.850667071 -0.682025928
yz -3.006559823 2.770573083 -0.235986741
1/3 trace -65.886636
Anisotropy 20.100495

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96980071 Eh
Dispersion correction -0.09708902 Eh
Final Single Point Energy -831.06683416 Eh
Nuclear Repulsion 1597.1067564 Eh
Zero point vibrational energy 0.4101332 Eh
Total enthalpy -830.63644548 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02721961 Eh
Rotational entropy 0.01593803 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06340585 Eh
Final Gibbs free energy -830.70117804 Eh

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