GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504881
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 1.349079
N1 H44 1.004070
N1 C4 1.458108
N2 C15 1.482328
N2 H38 1.019974
N2 H45 1.020015
N2 C12 1.477143
C3 H21 1.098090
C3 H22 1.092027
C3 C4 1.529853
C3 C5 1.532412
C4 H23 1.095744
C4 C6 1.526961
C5 C8 1.526518
C5 C7 1.527235
C5 H24 1.096141
C6 H26 1.091223
C6 H27 1.090046
C6 H25 1.090718
C7 H28 1.090560
C7 H29 1.094265
C7 H30 1.090361
C8 H31 1.090967
C8 H33 1.093004
C8 H32 1.090346
C9 C11 1.407046
C9 C10 1.413744
C10 C13 1.371653
C10 H34 1.082627
C11 C14 1.381251
C11 H35 1.079527
C12 C13 1.387760
C12 C14 1.379463
C13 H36 1.083602
C14 H37 1.085092
C15 C16 1.379643
C15 C17 1.381605
C16 C18 1.387726
C16 H39 1.084339
C17 H40 1.082660
C17 C19 1.384427
C18 H41 1.081386
C18 C20 1.385338
C19 H42 1.081478
C19 C20 1.388969
C20 H43 1.081677

Total SCF energy

Value Units
Total Energy -810.31667803335404 Eh
Nuclear Repulsion 1473.52729976487467 Eh
Electronic Energy -2283.84398197670998 Eh
One Electron Energy -4001.73157624241730 Eh
Two Electron Energy 1717.88759426570709 Eh
Potential Energy -1616.81736357473710 Eh
Kinetic Energy 806.50068554138306 Eh
Virial Ratio 2.00473154277533

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -25.408788454 27.560563920 2.151775466
y 12.507028681 -14.306324422 -1.799295741
z 12.130448263 -13.954654546 -1.824206283
μ [Debye] 8.504710019

Quadrupole moment

NUC ELEC TOTAL
xx 6240.514131749 -6289.435420777 -48.921289029
yy 1954.953161238 -2021.153735855 -66.200574617
zz 1435.164813225 -1506.528103931 -71.363290706
xy -2618.406169818 2597.316583887 -21.089585930
xz -2508.875338725 2494.136978965 -14.738359760
yz 1103.655146735 -1092.332142704 11.323004031
1/3 trace -62.161718
Anisotropy 52.773443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31667803 Eh
Dispersion correction -0.01969177 Eh
Final Single Point Energy -810.33940059 Eh
Nuclear Repulsion 1473.52729976 Eh
Zero point vibrational energy 0.40238539 Eh
Total enthalpy -809.9162902 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03037055 Eh
Rotational entropy 0.01639008 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06703549 Eh
Final Gibbs free energy -809.9833257 Eh

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