GENERAL INFO

Title: /DFT/TRA TRA_Conformer13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485218
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 1.389178
C1 C6 1.391973
C1 H7 1.080540
C2 C3 1.399511
C2 O11 1.352778
C3 C4 1.384052
C3 H8 1.082146
C4 C5 1.397057
C4 C16 1.523728
C5 C6 1.383288
C5 H9 1.082535
C6 H10 1.083464
O11 C12 1.423188
C12 H14 1.093275
C12 H13 1.087045
C12 H15 1.092868
C16 C17 1.550351
C16 O31 1.448241
C16 C18 1.547090
C17 H20 1.090618
C17 C19 1.527819
C17 H21 1.093499
C18 C22 1.530262
C18 C33 1.528784
C18 H23 1.093609
C19 C24 1.536204
C19 H25 1.092639
C19 H26 1.090788
C22 C24 1.542766
C22 H27 1.092763
C22 H28 1.092064
C24 H30 1.091699
C24 H29 1.091516
O31 H32 0.960703
C33 N36 1.509326
C33 H35 1.090868
C33 H34 1.088732
N36 C41 1.487543
N36 C37 1.488017
N36 H45 1.034499
C37 H38 1.089293
C37 H39 1.088015
C37 H40 1.088416
C41 H43 1.084987
C41 H42 1.088339
C41 H44 1.089061

Total SCF energy

Value Units
Total Energy -830.95944002396868 Eh
Nuclear Repulsion 1593.36923429047783 Eh
Electronic Energy -2424.32868113896484 Eh
One Electron Energy -4272.45620116225564 Eh
Two Electron Energy 1848.12752002329080 Eh
Potential Energy -1658.21903569165852 Eh
Kinetic Energy 827.25959566768984 Eh
Virial Ratio 2.00447241032398

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 10.913424336 -9.967898967 0.945525369
y -6.746253734 4.455733860 -2.290519874
z 2.776383891 -2.525587146 0.250796745
μ [Debye] 6.330760367

Quadrupole moment

NUC ELEC TOTAL
xx 3329.382878131 -3387.002865638 -57.619987507
yy 1604.719212299 -1664.423853873 -59.704641574
zz 364.251419991 -443.117221202 -78.865801210
xy -12.290258602 7.434566708 -4.855691894
xz -1.544363286 0.176840274 -1.367523012
yz 76.731746040 -76.324210476 0.407535563
1/3 trace -65.39681
Anisotropy 22.097105

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.95944002 Eh
Dispersion correction -0.09680725 Eh
Final Single Point Energy -831.05620823 Eh
Nuclear Repulsion 1593.36923429 Eh
Zero point vibrational energy 0.41008411 Eh
Total enthalpy -830.62661699 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02777055 Eh
Rotational entropy 0.01595401 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06397278 Eh
Final Gibbs free energy -830.68988478 Eh

Report data Creative Commons License
This HTML file Creative Commons License