GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504921
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 1.524813
N1 H45 1.020478
N1 H25 1.019262
N1 C9 1.467679
N2 C12 1.362189
N2 H39 1.004223
N2 C15 1.421302
C3 C5 1.534228
C3 H21 1.098431
C3 H22 1.091040
C3 C4 1.526869
C4 H23 1.091572
C4 C6 1.515016
C5 H24 1.095159
C5 C7 1.529049
C5 C8 1.526051
C6 H26 1.088235
C6 H28 1.092817
C6 H27 1.088987
C7 H31 1.095240
C7 H29 1.089416
C7 H30 1.095807
C8 H32 1.090434
C8 H33 1.089647
C8 H34 1.092682
C9 C10 1.385967
C9 C11 1.382157
C10 C13 1.375580
C10 H35 1.084054
C11 C14 1.379675
C11 H36 1.084675
C12 C13 1.407318
C12 C14 1.403775
C13 H37 1.082626
C14 H38 1.080191
C15 C16 1.388201
C15 C17 1.389861
C16 C18 1.386500
C16 H40 1.083083
C17 C19 1.385124
C17 H41 1.082952
C18 C20 1.386095
C18 H42 1.082087
C19 H43 1.082190
C19 C20 1.387546
C20 H44 1.081904

Total SCF energy

Value Units
Total Energy -810.32903642151200 Eh
Nuclear Repulsion 1460.76698634274339 Eh
Electronic Energy -2271.09602079876004 Eh
One Electron Energy -3975.79052368889643 Eh
Two Electron Energy 1704.69450289013616 Eh
Potential Energy -1616.85544708643329 Eh
Kinetic Energy 806.52641066492129 Eh
Virial Ratio 2.00471481864240

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -32.709312490 29.961935960 -2.747376530
y -13.511750006 12.273448352 -1.238301655
z 8.104808253 -7.455073780 0.649734473
μ [Debye] 7.835841612

Quadrupole moment

NUC ELEC TOTAL
xx 8055.536792347 -8091.726632424 -36.189840077
yy 1303.864687504 -1374.472681389 -70.607993885
zz 717.688642694 -800.531452803 -82.842810109
xy 2597.935062317 -2581.033034586 16.902027731
xz -1186.230989056 1179.708632309 -6.522356747
yz -501.198362068 496.828651225 -4.369710843
1/3 trace -63.213548
Anisotropy 52.889904

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32903642 Eh
Dispersion correction -0.01982637 Eh
Final Single Point Energy -810.35119728 Eh
Nuclear Repulsion 1460.76698634 Eh
Zero point vibrational energy 0.40263087 Eh
Total enthalpy -809.92793909 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02980071 Eh
Rotational entropy 0.01637133 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06644691 Eh
Final Gibbs free energy -809.994386 Eh

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