GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504924
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 H45 1.019934
N1 H25 1.019336
N1 C4 1.525880
N1 C9 1.468800
N2 C15 1.421559
N2 H39 1.004300
N2 C12 1.361981
C3 C5 1.533772
C3 H21 1.093492
C3 H22 1.096985
C3 C4 1.520073
C4 H23 1.090254
C4 C6 1.516190
C5 H24 1.094386
C5 C8 1.526052
C5 C7 1.526762
C6 H26 1.092225
C6 H28 1.091771
C6 H27 1.087919
C7 H29 1.093069
C7 H31 1.089512
C7 H30 1.091892
C8 H34 1.089612
C8 H32 1.092521
C8 H33 1.091074
C9 C11 1.382129
C9 C10 1.385704
C10 C13 1.375534
C10 H35 1.084191
C11 H36 1.084601
C11 C14 1.379395
C12 C13 1.407408
C12 C14 1.404030
C13 H37 1.082618
C14 H38 1.080211
C15 C17 1.388169
C15 C16 1.389735
C16 C18 1.385202
C16 H40 1.082972
C17 C19 1.386483
C17 H41 1.083073
C18 C20 1.387524
C18 H42 1.082201
C19 H43 1.082071
C19 C20 1.386114
C20 H44 1.081905

Total SCF energy

Value Units
Total Energy -810.32934052462622 Eh
Nuclear Repulsion 1480.70805978489170 Eh
Electronic Energy -2291.03740221570069 Eh
One Electron Energy -4015.83126408324870 Eh
Two Electron Energy 1724.79386186754800 Eh
Potential Energy -1616.84963566792294 Eh
Kinetic Energy 806.52029514329672 Eh
Virial Ratio 2.00472281404977

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -28.324846509 25.635454846 -2.689391663
y -15.675300791 15.914603981 0.239303190
z 5.557290485 -3.359442741 2.197847745
μ [Debye] 8.849191615

Quadrupole moment

NUC ELEC TOTAL
xx 6153.190546791 -6196.997650192 -43.807103401
yy 1569.827030431 -1643.071312949 -73.244282517
zz 1091.324273482 -1163.595650147 -72.271376664
xy 1731.272710413 -1724.377849217 6.894861196
xz -1734.872707081 1715.413371108 -19.459335973
yz -210.409853699 207.885513424 -2.524340275
1/3 trace -63.107588
Anisotropy 46.223219

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32934052 Eh
Dispersion correction -0.01960019 Eh
Final Single Point Energy -810.35101283 Eh
Nuclear Repulsion 1480.70805978 Eh
Zero point vibrational energy 0.40249193 Eh
Total enthalpy -809.92770571 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0305647 Eh
Rotational entropy 0.01646779 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06730736 Eh
Final Gibbs free energy -809.99501307 Eh

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