GENERAL INFO

Title: /DFT/ODV ODV_Conformer24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485205
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 H2 1.093109
C1 C6 1.514679
C1 C3 1.529957
C1 C16 1.550510
C3 H5 1.088339
C3 N36 1.505432
C3 H4 1.087347
C6 C8 1.392548
C6 C7 1.399393
C7 H10 1.085225
C7 C9 1.384224
C8 H12 1.085153
C8 C11 1.387066
C9 C13 1.393871
C9 H14 1.082722
C11 C13 1.392128
C11 H15 1.084828
C13 O34 1.352352
C16 C18 1.533009
C16 O32 1.433078
C16 C17 1.532347
C17 H20 1.093685
C17 H21 1.093665
C17 C19 1.529240
C18 H24 1.093399
C18 C22 1.530705
C18 H23 1.092640
C19 C25 1.527366
C19 H27 1.096885
C19 H26 1.091669
C22 H29 1.096123
C22 H28 1.091776
C22 C25 1.527327
C25 H30 1.091769
C25 H31 1.095614
O32 H33 0.958985
O34 H35 0.960708
N36 C37 1.489913
N36 C41 1.488500
N36 H45 1.025027
C37 H40 1.088510
C37 H39 1.086027
C37 H38 1.087990
C41 H43 1.088561
C41 H44 1.087896
C41 H42 1.088149

Total SCF energy

Value Units
Total Energy -830.97711577006635 Eh
Nuclear Repulsion 1573.56946368565968 Eh
Electronic Energy -2404.54658381843501 Eh
One Electron Energy -4233.07674713668803 Eh
Two Electron Energy 1828.53016331825302 Eh
Potential Energy -1658.16729692388799 Eh
Kinetic Energy 827.19018115382164 Eh
Virial Ratio 2.00457807007690

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 14.056701464 -13.158736091 0.897965373
y 0.966684773 -4.023284886 -3.056600113
z 0.157072568 -0.425909202 -0.268836634
μ [Debye] 8.126370772

Quadrupole moment

NUC ELEC TOTAL
xx 2306.224869948 -2374.055712319 -67.830842372
yy 2568.304331733 -2620.107759060 -51.803427327
zz 554.233442158 -630.796215850 -76.562773692
xy 526.347339537 -531.230212183 -4.882872646
xz -2.762548115 9.827807078 7.065258963
yz -32.405891678 31.813349918 -0.592541760
1/3 trace -65.399014
Anisotropy 26.370613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.97711577 Eh
Dispersion correction -0.09714024 Eh
Final Single Point Energy -831.07425274 Eh
Nuclear Repulsion 1573.56946369 Eh
Zero point vibrational energy 0.40987566 Eh
Total enthalpy -830.64446206 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0276953 Eh
Rotational entropy 0.01605023 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06399374 Eh
Final Gibbs free energy -830.70846024 Eh

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