GENERAL INFO

Title: /DFT/ODV ODV_Conformer4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485200
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 1.090728
C1 C6 1.520234
C1 C3 1.536340
C1 C16 1.546673
C3 N36 1.513588
C3 H4 1.089094
C3 H5 1.086716
C6 C8 1.392041
C6 C7 1.397058
C7 C9 1.384354
C7 H10 1.082772
C8 C11 1.387205
C8 H12 1.085737
C9 C13 1.393179
C9 H14 1.082825
C11 H15 1.084862
C11 C13 1.391828
C13 O34 1.353709
C16 C18 1.530186
C16 C17 1.535416
C16 O32 1.450014
C17 H20 1.092388
C17 H21 1.095502
C17 C19 1.530676
C18 H24 1.096906
C18 H23 1.088361
C18 C22 1.529817
C19 H26 1.095129
C19 H27 1.091817
C19 C25 1.527825
C22 H28 1.095233
C22 H29 1.091445
C22 C25 1.527583
C25 H31 1.091707
C25 H30 1.095306
O32 H33 0.960404
O34 H35 0.960588
N36 C41 1.489049
N36 H45 1.024759
N36 C37 1.490746
C37 H40 1.088973
C37 H38 1.088397
C37 H39 1.085844
C41 H44 1.087348
C41 H42 1.088438
C41 H43 1.088669

Total SCF energy

Value Units
Total Energy -830.97902464260210 Eh
Nuclear Repulsion 1600.18837497119580 Eh
Electronic Energy -2431.16739645781172 Eh
One Electron Energy -4286.16384731222479 Eh
Two Electron Energy 1854.99645085441307 Eh
Potential Energy -1658.17271545571930 Eh
Kinetic Energy 827.19369081311720 Eh
Virial Ratio 2.00457611545098

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 16.340850904 -14.669249801 1.671601103
y 2.994958577 -4.938165716 -1.943207140
z -5.069259420 4.288036705 -0.781222714
μ [Debye] 6.811171242

Quadrupole moment

NUC ELEC TOTAL
xx 2534.794995694 -2595.452885433 -60.657889738
yy 2130.053616988 -2192.507030283 -62.453413295
zz 486.737875808 -564.010936790 -77.273060981
xy 616.401907996 -619.676687094 -3.274779097
xz -251.787929532 256.883984789 5.096055257
yz -86.064192717 88.873077044 2.808884326
1/3 trace -66.794788
Anisotropy 19.575655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.97902464 Eh
Dispersion correction -0.09914814 Eh
Final Single Point Energy -831.0781719 Eh
Nuclear Repulsion 1600.18837497 Eh
Zero point vibrational energy 0.41065414 Eh
Total enthalpy -830.64803209 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02674559 Eh
Rotational entropy 0.01595609 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.0629499 Eh
Final Gibbs free energy -830.71098513 Eh

Report data Creative Commons License
This HTML file Creative Commons License