GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504872
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 1.019719
N1 H45 1.019989
N1 C4 1.522852
N1 C9 1.467751
N2 C12 1.362365
N2 H39 1.004284
N2 C15 1.421007
C3 H21 1.095855
C3 C5 1.534668
C3 C4 1.522662
C3 H22 1.093057
C4 C6 1.514083
C4 H23 1.090117
C5 H24 1.100464
C5 C7 1.526745
C5 C8 1.527238
C6 H28 1.088776
C6 H27 1.088550
C6 H26 1.092610
C7 H31 1.090701
C7 H29 1.089498
C7 H30 1.091940
C8 H33 1.089376
C8 H32 1.093140
C8 H34 1.092145
C9 C10 1.384062
C9 C11 1.383614
C10 C13 1.376871
C10 H35 1.084385
C11 H36 1.084574
C11 C14 1.378292
C12 C14 1.405385
C12 C13 1.405851
C13 H37 1.082561
C14 H38 1.080255
C15 C16 1.388255
C15 C17 1.389874
C16 C18 1.386467
C16 H40 1.083090
C17 C19 1.385177
C17 H41 1.082967
C18 H42 1.082082
C18 C20 1.386109
C19 H43 1.082209
C19 C20 1.387475
C20 H44 1.081900

Total SCF energy

Value Units
Total Energy -810.33028212538034 Eh
Nuclear Repulsion 1465.20269968836328 Eh
Electronic Energy -2275.53298546750420 Eh
One Electron Energy -3984.63729925447069 Eh
Two Electron Energy 1709.10431378696649 Eh
Potential Energy -1616.85314937955241 Eh
Kinetic Energy 806.52286725417207 Eh
Virial Ratio 2.00472077733415

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -34.363187463 31.895906676 -2.467280787
y -7.004635909 5.144494316 -1.860141593
z 3.996555983 -3.258448694 0.738107289
μ [Debye] 8.074922048

Quadrupole moment

NUC ELEC TOTAL
xx 7160.893130542 -7199.682248600 -38.789118057
yy 1645.728922416 -1715.531158402 -69.802235985
zz 768.884300551 -850.203564843 -81.319264292
xy 2365.886514472 -2351.456729953 14.429784519
xz -985.592582259 977.472554117 -8.120028143
yz -688.266306118 681.034152670 -7.232153448
1/3 trace -63.303539
Anisotropy 49.305244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.33028213 Eh
Dispersion correction -0.01980378 Eh
Final Single Point Energy -810.35231798 Eh
Nuclear Repulsion 1465.20269969 Eh
Zero point vibrational energy 0.40242534 Eh
Total enthalpy -809.92911433 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03025268 Eh
Rotational entropy 0.01648495 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.0670125 Eh
Final Gibbs free energy -809.99612683 Eh

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