GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504875
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 1.524847
N1 H45 1.020511
N1 H25 1.019256
N1 C9 1.467685
N2 C15 1.421143
N2 C12 1.362440
N2 H39 1.004274
C3 C4 1.526930
C3 H21 1.098449
C3 H22 1.091046
C3 C5 1.534223
C4 H23 1.091583
C4 C6 1.515015
C5 H24 1.095151
C5 C8 1.526061
C5 C7 1.528984
C6 H26 1.088971
C6 H28 1.088228
C6 H27 1.092823
C7 H31 1.095221
C7 H29 1.089413
C7 H30 1.095810
C8 H33 1.090434
C8 H34 1.089649
C8 H32 1.092694
C9 C11 1.384152
C9 C10 1.383935
C10 C13 1.378266
C10 H35 1.084263
C11 C14 1.376936
C11 H36 1.084476
C12 C14 1.405654
C12 C13 1.405340
C13 H37 1.080258
C14 H38 1.082560
C15 C16 1.389849
C15 C17 1.388234
C16 H40 1.082967
C16 C18 1.385181
C17 C19 1.386486
C17 H41 1.083083
C18 H42 1.082208
C18 C20 1.387517
C19 H43 1.082080
C19 C20 1.386079
C20 H44 1.081899

Total SCF energy

Value Units
Total Energy -810.32900515750885 Eh
Nuclear Repulsion 1465.90848001577137 Eh
Electronic Energy -2276.23748634594313 Eh
One Electron Energy -3986.04943321581322 Eh
Two Electron Energy 1709.81194686987010 Eh
Potential Energy -1616.85546717496982 Eh
Kinetic Energy 806.52646201746109 Eh
Virial Ratio 2.00471471590720

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -33.634413865 31.128163022 -2.506250843
y -7.696673427 5.836142450 -1.860530976
z 6.890938740 -6.289050553 0.601888187
μ [Debye] 8.080014910

Quadrupole moment

NUC ELEC TOTAL
xx 7030.785954855 -7070.906465211 -40.120510356
yy 1764.449553071 -1832.310792866 -67.861239795
zz 795.714525360 -877.214238267 -81.499712907
xy 2310.905140635 -2296.742300270 14.162840365
xz -1412.310591230 1400.846110311 -11.464480919
yz -723.079521474 717.887389584 -5.192131890
1/3 trace -63.160488
Anisotropy 49.100234

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32900516 Eh
Dispersion correction -0.01984078 Eh
Final Single Point Energy -810.35117709 Eh
Nuclear Repulsion 1465.90848002 Eh
Zero point vibrational energy 0.40263376 Eh
Total enthalpy -809.92792411 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02980255 Eh
Rotational entropy 0.01648702 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06656444 Eh
Final Gibbs free energy -809.99448855 Eh

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