GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504886
Program: Orca 6.0.0 - RELEASE
Author: Hail, Mylena
Formula: C18H25N2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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
N1 C4 1.458571
N1 H44 1.004695
N1 C9 1.351329
N2 C12 1.477721
N2 H45 1.019928
N2 H38 1.019950
N2 C15 1.481952
C3 C5 1.531095
C3 H22 1.094814
C3 H21 1.095753
C3 C4 1.532824
C4 H23 1.092912
C4 C6 1.521074
C5 C8 1.526299
C5 C7 1.527286
C5 H24 1.094521
C6 H26 1.088236
C6 H27 1.089760
C6 H25 1.092987
C7 H29 1.090259
C7 H30 1.094266
C7 H28 1.091238
C8 H31 1.091006
C8 H32 1.090409
C8 H33 1.093221
C9 C10 1.410696
C9 C11 1.409480
C10 C13 1.377434
C10 H34 1.079843
C11 C14 1.375537
C11 H35 1.082471
C12 C14 1.384303
C12 C13 1.382546
C13 H36 1.083749
C14 H37 1.084952
C15 C17 1.381678
C15 C16 1.379534
C16 H39 1.084321
C16 C18 1.387869
C17 H40 1.082714
C17 C19 1.384299
C18 C20 1.385245
C18 H41 1.081390
C19 C20 1.389053
C19 H42 1.081479
C20 H43 1.081678

Total SCF energy

Value Units
Total Energy -810.31862232357344 Eh
Nuclear Repulsion 1481.24655922293141 Eh
Electronic Energy -2291.56518392045700 Eh
One Electron Energy -4017.15300864594428 Eh
Two Electron Energy 1725.58782472548728 Eh
Potential Energy -1616.80681309033707 Eh
Kinetic Energy 806.48819076676375 Eh
Virial Ratio 2.00474951970861

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -25.957422593 29.024518217 3.067095624
y 6.091750918 -6.421397042 -0.329646124
z 9.612041439 -10.894194213 -1.282152774
μ [Debye] 8.491149234

Quadrupole moment

NUC ELEC TOTAL
xx 4328.695439134 -4381.657855965 -52.962416830
yy 2215.276470354 -2285.598169817 -70.321699463
zz 1958.279362255 -2022.334850996 -64.055488740
xy -1599.473276297 1589.611818512 -9.861457785
xz -2015.435987430 1998.169118893 -17.266868537
yz 1581.118478815 -1567.583236974 13.535241841
1/3 trace -62.446535
Anisotropy 44.357872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31862232 Eh
Dispersion correction -0.01960011 Eh
Final Single Point Energy -810.340782 Eh
Nuclear Repulsion 1481.24655922 Eh
Zero point vibrational energy 0.40236274 Eh
Total enthalpy -809.91759464 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03090061 Eh
Rotational entropy 0.01650022 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.0676757 Eh
Final Gibbs free energy -809.98527034 Eh

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