GENERAL INFO

Title: /DFT/TRA TRA_Conformer15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485220
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 H7 1.080514
C1 C2 1.389733
C1 C6 1.392423
C2 C3 1.401119
C2 O11 1.350350
C3 H8 1.083255
C3 C4 1.384667
C4 C5 1.398529
C4 C16 1.529694
C5 H9 1.083328
C5 C6 1.383245
C6 H10 1.083652
O11 C12 1.423505
C12 H15 1.093327
C12 H14 1.087054
C12 H13 1.092803
C16 C17 1.529517
C16 O31 1.438058
C16 C18 1.559727
C17 H21 1.093716
C17 C19 1.536205
C17 H20 1.091590
C18 C33 1.526892
C18 H23 1.089907
C18 C22 1.542052
C19 H26 1.091238
C19 H25 1.091638
C19 C24 1.537988
C22 H27 1.092534
C22 C24 1.525695
C22 H28 1.093537
C24 H30 1.090569
C24 H29 1.092568
O31 H32 0.960415
C33 H34 1.090746
C33 H35 1.087789
C33 N36 1.504164
N36 C37 1.488841
N36 H45 1.024653
N36 C41 1.488085
C37 H39 1.088844
C37 H40 1.086108
C37 H38 1.087892
C41 H43 1.088817
C41 H42 1.087804
C41 H44 1.088159

Total SCF energy

Value Units
Total Energy -830.96112658098991 Eh
Nuclear Repulsion 1605.42853367832322 Eh
Electronic Energy -2436.38966237925524 Eh
One Electron Energy -4296.38584783760962 Eh
Two Electron Energy 1859.99618545835415 Eh
Potential Energy -1658.21870526588168 Eh
Kinetic Energy 827.25757868489177 Eh
Virial Ratio 2.00447689811677

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 9.569055018 -9.069700990 0.499354027
y -5.917012882 3.777606892 -2.139405990
z 2.794284910 -2.250429138 0.543855772
μ [Debye] 5.752663100

Quadrupole moment

NUC ELEC TOTAL
xx 3285.998692955 -3344.584952175 -58.586259220
yy 1311.649961871 -1375.010475938 -63.360514067
zz 549.255606319 -626.608811986 -77.353205666
xy 202.066588287 -203.388533340 -1.321945052
xz 43.136882152 -43.301310916 -0.164428764
yz -25.274436906 24.195157550 -1.079279356
1/3 trace -66.433326
Anisotropy 17.152605

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96112658 Eh
Dispersion correction -0.0980118 Eh
Final Single Point Energy -831.0590203 Eh
Nuclear Repulsion 1605.42853368 Eh
Zero point vibrational energy 0.41025813 Eh
Total enthalpy -830.628329 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02751874 Eh
Rotational entropy 0.01590805 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.063675 Eh
Final Gibbs free energy -830.69316656 Eh

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