GENERAL INFO

Title: /DFT/TRA TRA_Conformer11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485216
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 1.401347
C1 C6 1.377820
C1 H7 1.082639
C2 C3 1.391313
C2 O11 1.348133
C3 H8 1.080912
C3 C4 1.401553
C4 C5 1.388726
C4 C16 1.531036
C5 C6 1.399254
C5 H9 1.081244
C6 H10 1.083740
O11 C12 1.420642
C12 H15 1.093186
C12 H13 1.086895
C12 H14 1.094514
C16 C17 1.534673
C16 O31 1.423082
C16 C18 1.551309
C17 H21 1.094956
C17 C19 1.525897
C17 H20 1.092593
C18 C33 1.528482
C18 H23 1.093338
C18 C22 1.535051
C19 H25 1.091529
C19 H26 1.093250
C19 C24 1.525445
C22 H27 1.093572
C22 H28 1.093399
C22 C24 1.526107
C24 H29 1.091408
C24 H30 1.096177
O31 H32 0.960108
C33 H34 1.091098
C33 H35 1.088912
C33 N36 1.508254
N36 C41 1.487989
N36 H45 1.027901
N36 C37 1.486356
C37 H39 1.089005
C37 H40 1.085606
C37 H38 1.088045
C41 H42 1.087801
C41 H43 1.088900
C41 H44 1.088156

Total SCF energy

Value Units
Total Energy -830.96599347887400 Eh
Nuclear Repulsion 1617.55848476637061 Eh
Electronic Energy -2448.52447589705753 Eh
One Electron Energy -4320.22690728567977 Eh
Two Electron Energy 1871.70243138862224 Eh
Potential Energy -1658.23264819581618 Eh
Kinetic Energy 827.26665471694230 Eh
Virial Ratio 2.00447176099851

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 10.364129027 -9.889175658 0.474953370
y -3.193660569 1.190631556 -2.003029013
z 8.448931162 -7.579257283 0.869673878
μ [Debye] 5.680243852

Quadrupole moment

NUC ELEC TOTAL
xx 2470.351923304 -2544.515856709 -74.163933406
yy 1476.540805280 -1536.811273284 -60.270468004
zz 804.497019689 -877.302881130 -72.805861441
xy 289.601233891 -289.732851751 -0.131617860
xz -21.241159487 19.895956855 -1.345202632
yz 73.395746215 -73.621554920 -0.225808705
1/3 trace -69.080088
Anisotropy 13.477317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96599348 Eh
Dispersion correction -0.09852714 Eh
Final Single Point Energy -831.06433503 Eh
Nuclear Repulsion 1617.55848477 Eh
Zero point vibrational energy 0.40952253 Eh
Total enthalpy -830.63511061 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02790029 Eh
Rotational entropy 0.01586319 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06401169 Eh
Final Gibbs free energy -830.69832866 Eh

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