GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504891
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 1.350618
N1 H44 1.004028
N1 C4 1.458918
N2 H45 1.019969
N2 C12 1.477785
N2 H38 1.019951
N2 C15 1.481915
C3 C4 1.537283
C3 H21 1.093934
C3 C5 1.532612
C3 H22 1.095640
C4 H23 1.094324
C4 C6 1.521508
C5 C8 1.528115
C5 H24 1.094532
C5 C7 1.527564
C6 H25 1.089543
C6 H27 1.089208
C6 H26 1.091814
C7 H28 1.093273
C7 H29 1.090939
C7 H30 1.090384
C8 H32 1.090521
C8 H31 1.093465
C8 H33 1.090572
C9 C10 1.410535
C9 C11 1.409674
C10 C13 1.377448
C10 H34 1.079547
C11 C14 1.375478
C11 H35 1.082469
C12 C14 1.384321
C12 C13 1.382602
C13 H36 1.083727
C14 H37 1.084939
C15 C17 1.381706
C15 C16 1.379554
C16 C18 1.387881
C16 H39 1.084312
C17 C19 1.384283
C17 H40 1.082712
C18 H41 1.081385
C18 C20 1.385231
C19 H42 1.081483
C19 C20 1.389055
C20 H43 1.081676

Total SCF energy

Value Units
Total Energy -810.31579049845413 Eh
Nuclear Repulsion 1495.98792981174847 Eh
Electronic Energy -2306.30372065255051 Eh
One Electron Energy -4046.57641880557367 Eh
Two Electron Energy 1740.27269815302316 Eh
Potential Energy -1616.80312987438583 Eh
Kinetic Energy 806.48733937593181 Eh
Virial Ratio 2.00474706909284

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -24.743886066 27.829212911 3.085326846
y 6.469976513 -7.155024613 -0.685048101
z 9.401946016 -10.182787488 -0.780841472
μ [Debye] 8.274810038

Quadrupole moment

NUC ELEC TOTAL
xx 4166.541545591 -4216.620162820 -50.078617230
yy 1869.613733143 -1943.180690329 -73.566957186
zz 2200.503210117 -2265.631519350 -65.128309234
xy -1622.780271011 1609.999250017 -12.781020994
xz -2013.703017243 1997.773105950 -15.929911293
yz 1538.200829872 -1527.363470912 10.837358960
1/3 trace -62.924628
Anisotropy 45.037738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.3157905 Eh
Dispersion correction -0.02027553 Eh
Final Single Point Energy -810.338536 Eh
Nuclear Repulsion 1495.98792981 Eh
Zero point vibrational energy 0.40267906 Eh
Total enthalpy -809.91523438 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03011523 Eh
Rotational entropy 0.01643483 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06682493 Eh
Final Gibbs free energy -809.98205931 Eh

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