GENERAL INFO

Title: /DFT/ODV ODV_Conformer18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485204
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 C3 1.535345
C1 C6 1.518453
C1 H2 1.091035
C1 C16 1.567717
C3 N36 1.505809
C3 H5 1.090344
C3 H4 1.085827
C6 C7 1.396181
C6 C8 1.388770
C7 H10 1.085212
C7 C9 1.381814
C8 C11 1.388057
C8 H12 1.085508
C9 H14 1.082627
C9 C13 1.394382
C11 H15 1.084803
C11 C13 1.390631
C13 O34 1.354741
C16 C17 1.538936
C16 O32 1.450052
C16 C18 1.529516
C17 H21 1.095162
C17 C19 1.529872
C17 H20 1.094251
C18 C22 1.529540
C18 H23 1.088273
C18 H24 1.097734
C19 H27 1.091921
C19 C25 1.526731
C19 H26 1.095706
C22 H28 1.092747
C22 H29 1.091491
C22 C25 1.526511
C25 H30 1.095359
C25 H31 1.091665
O32 H33 0.960488
O34 H35 0.960399
N36 C41 1.486237
N36 C37 1.489155
N36 H45 1.026465
C37 H40 1.088810
C37 H38 1.088397
C37 H39 1.087714
C41 H43 1.086093
C41 H44 1.088314
C41 H42 1.088809

Total SCF energy

Value Units
Total Energy -830.97359431110203 Eh
Nuclear Repulsion 1585.92358713112799 Eh
Electronic Energy -2416.89718060904715 Eh
One Electron Energy -4257.86869174941876 Eh
Two Electron Energy 1840.97151114037160 Eh
Potential Energy -1658.15928798154255 Eh
Kinetic Energy 827.18569367044051 Eh
Virial Ratio 2.00457926275762

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 19.566115527 -16.589269281 2.976846246
y 1.378397021 -3.226271902 -1.847874881
z -5.952187907 4.988477367 -0.963710541
μ [Debye] 9.236557195

Quadrupole moment

NUC ELEC TOTAL
xx 3084.323269630 -3137.034416230 -52.711146600
yy 1682.205194771 -1747.442549914 -65.237355143
zz 574.608342882 -650.541051655 -75.932708774
xy -83.212598450 69.921864148 -13.290734302
xz -321.628721655 324.402235550 2.773513895
yz -72.461182315 75.046280440 2.585098125
1/3 trace -64.62707
Anisotropy 31.278186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.97359431 Eh
Dispersion correction -0.09784915 Eh
Final Single Point Energy -831.07144222 Eh
Nuclear Repulsion 1585.92358713 Eh
Zero point vibrational energy 0.41054775 Eh
Total enthalpy -830.6414291 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0267239 Eh
Rotational entropy 0.01601121 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.06298332 Eh
Final Gibbs free energy -830.70441247 Eh

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