GENERAL INFO

Title: /DFT/TRA TRA_Conformer7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485212
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 1.393118
C1 H7 1.080664
C1 C6 1.387447
C2 O11 1.352678
C2 C3 1.393470
C3 H8 1.083024
C3 C4 1.389963
C4 C5 1.394040
C4 C16 1.527568
C5 H9 1.079654
C5 C6 1.387296
C6 H10 1.083454
O11 C12 1.421984
C12 H14 1.093284
C12 H15 1.087268
C12 H13 1.093248
C16 O31 1.459671
C16 C17 1.532502
C16 C18 1.548154
C17 C19 1.531615
C17 H20 1.091609
C17 H21 1.093617
C18 C33 1.529386
C18 C22 1.535203
C18 H23 1.090556
C19 H25 1.091407
C19 H26 1.091727
C19 C24 1.526270
C22 H28 1.093028
C22 C24 1.527208
C22 H27 1.093006
C24 H30 1.091300
C24 H29 1.095515
O31 H32 0.960399
C33 N36 1.506691
C33 H35 1.087563
C33 H34 1.091387
N36 C37 1.486062
N36 C41 1.486072
N36 H45 1.035054
C37 H40 1.089145
C37 H38 1.086302
C37 H39 1.088147
C41 H44 1.088009
C41 H42 1.089282
C41 H43 1.088279

Total SCF energy

Value Units
Total Energy -830.96535435819851 Eh
Nuclear Repulsion 1575.70338413750756 Eh
Electronic Energy -2406.66873224579740 Eh
One Electron Energy -4237.47641971255780 Eh
Two Electron Energy 1830.80768746676040 Eh
Potential Energy -1658.22990720987400 Eh
Kinetic Energy 827.26455285167560 Eh
Virial Ratio 2.00447354053037

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 13.397353018 -11.443217557 1.954135461
y -7.744003221 5.072128930 -2.671874291
z 2.215150893 -2.749550038 -0.534399144
μ [Debye] 8.522849984

Quadrupole moment

NUC ELEC TOTAL
xx 3297.631262336 -3349.702405151 -52.071142814
yy 1863.787854672 -1917.627828062 -53.839973390
zz 475.644639346 -555.378539301 -79.733899955
xy -763.583170158 746.278190797 -17.304979361
xz -169.645596440 165.788714233 -3.856882207
yz 178.745174022 -175.310943719 3.434230303
1/3 trace -61.881672
Anisotropy 41.20463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.96535436 Eh
Dispersion correction -0.09567377 Eh
Final Single Point Energy -831.06115628 Eh
Nuclear Repulsion 1575.70338414 Eh
Zero point vibrational energy 0.40986657 Eh
Total enthalpy -830.63176746 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02768661 Eh
Rotational entropy 0.01603347 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06396829 Eh
Final Gibbs free energy -830.69520432 Eh

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