GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504888
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 H44 1.004724
N1 C4 1.458103
N1 C9 1.350606
N2 C15 1.481927
N2 H38 1.019964
N2 H45 1.020045
N2 C12 1.477410
C3 H22 1.096803
C3 H21 1.095121
C3 C4 1.527866
C3 C5 1.530674
C4 H23 1.093642
C4 C6 1.526214
C5 H24 1.094520
C5 C8 1.526388
C5 C7 1.526640
C6 H27 1.091441
C6 H26 1.090511
C6 H25 1.089570
C7 H30 1.091537
C7 H29 1.093217
C7 H28 1.090211
C8 H31 1.091233
C8 H32 1.090248
C8 H33 1.092808
C9 C10 1.406861
C9 C11 1.413349
C10 C13 1.381178
C10 H34 1.079523
C11 H35 1.082656
C11 C14 1.371888
C12 C14 1.387550
C12 C13 1.379523
C13 H36 1.085081
C14 H37 1.083560
C15 C16 1.379593
C15 C17 1.381657
C16 C18 1.387827
C16 H39 1.084320
C17 C19 1.384369
C17 H40 1.082695
C18 C20 1.385291
C18 H41 1.081376
C19 C20 1.389009
C19 H42 1.081474
C20 H43 1.081672

Total SCF energy

Value Units
Total Energy -810.31892060563496 Eh
Nuclear Repulsion 1453.89596742000413 Eh
Electronic Energy -2264.21489161867794 Eh
One Electron Energy -3962.57376444339980 Eh
Two Electron Energy 1698.35887282472208 Eh
Potential Energy -1616.80344913897397 Eh
Kinetic Energy 806.48452853333913 Eh
Virial Ratio 2.00475445211487

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -28.177471173 30.655190983 2.477719810
y 14.947625720 -16.817735099 -1.870109379
z 12.493492173 -14.397499687 -1.904007514
μ [Debye] 9.256350705

Quadrupole moment

NUC ELEC TOTAL
xx 7031.567588907 -7076.162333402 -44.594744495
yy 1650.065165285 -1719.341991844 -69.276826559
zz 1802.750143428 -1871.356830595 -68.606687167
xy -2758.930818349 2738.572981375 -20.357836974
xz -2989.637461375 2970.896278618 -18.741182757
yz 1281.097863604 -1268.619922835 12.477940769
1/3 trace -60.826086
Anisotropy 57.941619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31892061 Eh
Dispersion correction -0.01906282 Eh
Final Single Point Energy -810.34059688 Eh
Nuclear Repulsion 1453.89596742 Eh
Zero point vibrational energy 0.40240572 Eh
Total enthalpy -809.91740737 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03055305 Eh
Rotational entropy 0.01640252 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06723044 Eh
Final Gibbs free energy -809.98463781 Eh

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