GENERAL INFO

Title: /DFT/ODV ODV_Conformer8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485202
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 C6 1.516542
C1 H2 1.093304
C1 C16 1.551844
C1 C3 1.531488
C3 H4 1.088053
C3 N36 1.506375
C3 H5 1.090232
C6 C7 1.395928
C6 C8 1.391407
C7 H10 1.083801
C7 C9 1.383335
C8 H12 1.084612
C8 C11 1.386117
C9 C13 1.392606
C9 H14 1.082572
C11 C13 1.391540
C11 H15 1.084805
C13 O34 1.354079
C16 C17 1.538066
C16 O32 1.459827
C16 C18 1.534653
C17 H21 1.095090
C17 C19 1.527405
C17 H20 1.090774
C18 C22 1.527802
C18 H24 1.093828
C18 H23 1.091117
C19 H26 1.091808
C19 H27 1.090874
C19 C25 1.538362
C22 H29 1.095907
C22 H28 1.090736
C22 C25 1.539162
C25 H31 1.091855
C25 H30 1.092057
O32 H33 0.960470
O34 H35 0.960457
N36 H45 1.037506
N36 C41 1.487273
N36 C37 1.485066
C37 H40 1.088196
C37 H39 1.088288
C37 H38 1.089268
C41 H43 1.088150
C41 H42 1.086289
C41 H44 1.089016

Total SCF energy

Value Units
Total Energy -830.97384139927101 Eh
Nuclear Repulsion 1582.70587808582309 Eh
Electronic Energy -2413.67972424616892 Eh
One Electron Energy -4251.47219301349833 Eh
Two Electron Energy 1837.79246876732918 Eh
Potential Energy -1658.15854201202274 Eh
Kinetic Energy 827.18470061275173 Eh
Virial Ratio 2.00458076749209

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 18.025500610 -15.146898734 2.878601876
y -0.339399794 -1.858837586 -2.198237380
z 1.222436974 -1.505887374 -0.283450400
μ [Debye] 9.234440101

Quadrupole moment

NUC ELEC TOTAL
xx 3031.611481513 -3084.654857483 -53.043375970
yy 1803.444355945 -1866.339201546 -62.894845601
zz 524.515027550 -601.088196166 -76.573168616
xy -335.173638227 321.113537299 -14.060100928
xz 52.415749650 -44.902998677 7.512750973
yz 32.043804864 -33.381212346 -1.337407482
1/3 trace -64.170463
Anisotropy 34.447774

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -830.9738414 Eh
Dispersion correction -0.09768357 Eh
Final Single Point Energy -831.07158615 Eh
Nuclear Repulsion 1582.70587809 Eh
Zero point vibrational energy 0.40995175 Eh
Total enthalpy -830.64178977 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02736686 Eh
Rotational entropy 0.01601792 Eh
Translational entropy 0.02024821 Eh
Final entropy 0.063633 Eh
Final Gibbs free energy -830.70537902 Eh

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