GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504889
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 C9 1.350785
N1 H44 1.004771
N1 C4 1.458279
N2 C12 1.477987
N2 H45 1.019937
N2 C15 1.481754
N2 H38 1.019977
C3 H22 1.096806
C3 H21 1.095096
C3 C4 1.527925
C3 C5 1.530664
C4 H23 1.093503
C4 C6 1.526167
C5 H24 1.094514
C5 C8 1.526404
C5 C7 1.526638
C6 H25 1.089591
C6 H26 1.090549
C6 H27 1.091470
C7 H28 1.091575
C7 H30 1.093230
C7 H29 1.090206
C8 H33 1.091230
C8 H31 1.090253
C8 H32 1.092801
C9 C11 1.409754
C9 C10 1.410407
C10 C13 1.377576
C10 H34 1.079653
C11 H35 1.082470
C11 C14 1.375353
C12 C14 1.384452
C12 C13 1.382468
C13 H36 1.083707
C14 H37 1.084954
C15 C17 1.379525
C15 C16 1.381736
C16 H39 1.082732
C16 C18 1.384282
C17 H40 1.084317
C17 C19 1.387891
C18 H41 1.081477
C18 C20 1.389072
C19 C20 1.385235
C19 H42 1.081384
C20 H43 1.081678

Total SCF energy

Value Units
Total Energy -810.31874345119331 Eh
Nuclear Repulsion 1456.50462003999382 Eh
Electronic Energy -2266.82336486163922 Eh
One Electron Energy -3967.79172567244723 Eh
Two Electron Energy 1700.96836081080801 Eh
Potential Energy -1616.80400256010444 Eh
Kinetic Energy 806.48525910891101 Eh
Virial Ratio 2.00475332226967

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -27.166864199 29.828059249 2.661195050
y 16.082134321 -18.352873844 -2.270739523
z 10.055704922 -11.226442003 -1.170737081
μ [Debye] 9.376734642

Quadrupole moment

NUC ELEC TOTAL
xx 6343.815287169 -6393.676831208 -49.861544039
yy 1681.467688008 -1748.826695915 -67.359007907
zz 2040.035162875 -2105.569610299 -65.534447424
xy -2475.752658322 2457.743657201 -18.009001121
xz -2963.037155889 2942.205126307 -20.832029581
yz 1073.987160152 -1064.909407794 9.077752358
1/3 trace -60.918333
Anisotropy 52.911951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31874345 Eh
Dispersion correction -0.01907842 Eh
Final Single Point Energy -810.34044042 Eh
Nuclear Repulsion 1456.50462004 Eh
Zero point vibrational energy 0.40243546 Eh
Total enthalpy -809.91723538 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03043488 Eh
Rotational entropy 0.01648304 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06719279 Eh
Final Gibbs free energy -809.98442817 Eh

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