GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504892
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 1.349758
N1 H44 1.003523
N1 C4 1.459653
N2 H38 1.019958
N2 C15 1.481755
N2 C12 1.477804
N2 H45 1.019936
C3 C5 1.534186
C3 C4 1.534274
C3 H21 1.092581
C3 H22 1.095284
C4 H23 1.094171
C4 C6 1.526808
C5 C7 1.527273
C5 H24 1.094322
C5 C8 1.528381
C6 H26 1.090551
C6 H25 1.089714
C6 H27 1.090433
C7 H29 1.090843
C7 H30 1.090359
C7 H28 1.092919
C8 H31 1.092034
C8 H32 1.090230
C8 H33 1.095044
C9 C11 1.410480
C9 C10 1.410778
C10 C13 1.377619
C10 H34 1.079543
C11 C14 1.375058
C11 H35 1.082498
C12 C14 1.384704
C12 C13 1.382396
C13 H36 1.083741
C14 H37 1.084977
C15 C17 1.381704
C15 C16 1.379536
C16 C18 1.387887
C16 H39 1.084308
C17 C19 1.384291
C17 H40 1.082712
C18 C20 1.385221
C18 H41 1.081383
C19 C20 1.389077
C19 H42 1.081477
C20 H43 1.081675

Total SCF energy

Value Units
Total Energy -810.31570271131181 Eh
Nuclear Repulsion 1469.17124093118105 Eh
Electronic Energy -2279.48694833961372 Eh
One Electron Energy -3993.03609126096262 Eh
Two Electron Energy 1713.54914292134890 Eh
Potential Energy -1616.80275815901859 Eh
Kinetic Energy 806.48705544770678 Eh
Virial Ratio 2.00474731396833

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -24.117865243 26.320113439 2.202248197
y 11.986046957 -13.590663739 -1.604616782
z 17.271651837 -19.442561215 -2.170909379
μ [Debye] 8.855362923

Quadrupole moment

NUC ELEC TOTAL
xx 6312.605010401 -6357.882567866 -45.277557465
yy 1369.690601417 -1442.611139881 -72.920538464
zz 2083.408330486 -2148.022070579 -64.613740094
xy -2092.246697977 2079.911411067 -12.335286910
xz -2989.376927841 2966.621039957 -22.755887884
yz 1223.220701689 -1212.041226709 11.179474979
1/3 trace -60.937279
Anisotropy 54.666478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31570271 Eh
Dispersion correction -0.01962666 Eh
Final Single Point Energy -810.33790432 Eh
Nuclear Repulsion 1469.17124093 Eh
Zero point vibrational energy 0.40269913 Eh
Total enthalpy -809.91456311 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03030067 Eh
Rotational entropy 0.01641428 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06698982 Eh
Final Gibbs free energy -809.98155293 Eh

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