GENERAL INFO

Title: /DFT/TRA TRA_Conformer12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485217
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 1.397600
C1 C6 1.382108
C1 H7 1.082612
C2 C3 1.396371
C2 O11 1.348208
C3 H8 1.079318
C3 C4 1.397350
C4 C5 1.392342
C4 C16 1.530510
C5 C6 1.393665
C5 H9 1.083074
C6 H10 1.083708
O11 C12 1.421433
C12 H14 1.094277
C12 H15 1.086908
C12 H13 1.092926
C16 C17 1.533299
C16 C18 1.551328
C16 O31 1.424497
C17 H20 1.092412
C17 C19 1.526932
C17 H21 1.095001
C18 H23 1.093371
C18 C33 1.528639
C18 C22 1.533488
C19 H25 1.091486
C19 H26 1.093565
C19 C24 1.526031
C22 H28 1.093288
C22 H27 1.093613
C22 C24 1.526779
C24 H29 1.091395
C24 H30 1.096068
O31 H32 0.959745
C33 H35 1.089047
C33 H34 1.090923
C33 N36 1.509624
N36 C37 1.486825
N36 C41 1.487479
N36 H45 1.025993
C37 H39 1.086005
C37 H38 1.088821
C37 H40 1.087963
C41 H42 1.088139
C41 H44 1.088893
C41 H43 1.087682

Total SCF energy

Value Units
Total Energy -830.96604138491466 Eh
Nuclear Repulsion 1616.47883405269863 Eh
Electronic Energy -2447.44488003566357 Eh
One Electron Energy -4318.08803125469785 Eh
Two Electron Energy 1870.64315121903428 Eh
Potential Energy -1658.23250305432407 Eh
Kinetic Energy 827.26646166940941 Eh
Virial Ratio 2.00447205330679

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 11.986772590 -11.428833684 0.557938906
y -5.973915490 3.964748427 -2.009167063
z 1.412986170 -0.645535257 0.767450913
μ [Debye] 5.647729312

Quadrupole moment

NUC ELEC TOTAL
xx 2748.583028923 -2820.250895274 -71.667866351
yy 1252.232650983 -1317.411423129 -65.178772146
zz 836.396066957 -906.364442386 -69.968375429
xy 486.001252891 -483.179739902 2.821512989
xz 84.977119784 -80.737555539 4.239564246
yz -201.132796694 195.362880803 -5.769915891
1/3 trace -68.938338
Anisotropy 14.548153

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96604138 Eh
Dispersion correction -0.09862133 Eh
Final Single Point Energy -831.06442007 Eh
Nuclear Repulsion 1616.47883405 Eh
Zero point vibrational energy 0.40939779 Eh
Total enthalpy -830.63520129 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02819102 Eh
Rotational entropy 0.01585602 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06429525 Eh
Final Gibbs free energy -830.69878449 Eh

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