GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504926
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 H25 1.019350
N1 H45 1.019742
N1 C4 1.527214
N1 C9 1.467165
N2 C12 1.361519
N2 H39 1.004268
N2 C15 1.421140
C3 C5 1.535148
C3 H22 1.092912
C3 H21 1.095988
C3 C4 1.527877
C4 H23 1.090474
C4 C6 1.517525
C5 C8 1.526330
C5 C7 1.525018
C5 H24 1.093431
C6 H28 1.091887
C6 H27 1.088293
C6 H26 1.092381
C7 H29 1.092565
C7 H31 1.089874
C7 H30 1.091712
C8 H34 1.089693
C8 H32 1.092504
C8 H33 1.092265
C9 C10 1.385322
C9 C11 1.381792
C10 C13 1.375458
C10 H35 1.084157
C11 H36 1.084480
C11 C14 1.379213
C12 C13 1.407726
C12 C14 1.404146
C13 H37 1.082592
C14 H38 1.080195
C15 C17 1.388107
C15 C16 1.389866
C16 C18 1.385113
C16 H40 1.083074
C17 C19 1.386482
C17 H41 1.083046
C18 C20 1.387539
C18 H42 1.082206
C19 H43 1.082062
C19 C20 1.386100
C20 H44 1.081887

Total SCF energy

Value Units
Total Energy -810.32582067240412 Eh
Nuclear Repulsion 1519.59205703894327 Eh
Electronic Energy -2329.91787386637316 Eh
One Electron Energy -4093.44876024722771 Eh
Two Electron Energy 1763.53088638085478 Eh
Potential Energy -1616.85508062304370 Eh
Kinetic Energy 806.52925995063970 Eh
Virial Ratio 2.00470728206686

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -24.556656981 21.869408719 -2.687248262
y -13.604197758 13.741950044 0.137752286
z 4.808014817 -2.265359233 2.542655584
μ [Debye] 9.409932676

Quadrupole moment

NUC ELEC TOTAL
xx 5075.784062790 -5123.730763640 -47.946700850
yy 1145.447344055 -1220.580984370 -75.133640315
zz 1442.257827994 -1509.693309858 -67.435481864
xy 1136.727195741 -1131.619034223 5.108161519
xz -1855.660367184 1832.706132541 -22.954234644
yz -131.459354192 128.557537980 -2.901816212
1/3 trace -63.505274
Anisotropy 47.679494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32582067 Eh
Dispersion correction -0.0212502 Eh
Final Single Point Energy -810.34942173 Eh
Nuclear Repulsion 1519.59205704 Eh
Zero point vibrational energy 0.40248909 Eh
Total enthalpy -809.92617086 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03024369 Eh
Rotational entropy 0.01631165 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.0668302 Eh
Final Gibbs free energy -809.99300106 Eh

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