GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504879
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 H44 1.005569
N1 C4 1.460429
N1 C9 1.351129
N2 C15 1.482083
N2 H45 1.019947
N2 C12 1.477419
N2 H38 1.019959
C3 H21 1.095145
C3 H22 1.094539
C3 C4 1.531025
C3 C5 1.530536
C4 H23 1.090696
C4 C6 1.524042
C5 H24 1.096243
C5 C8 1.527433
C5 C7 1.526289
C6 H26 1.089616
C6 H27 1.092914
C6 H25 1.089136
C7 H28 1.091006
C7 H30 1.092660
C7 H29 1.090810
C8 H33 1.092068
C8 H31 1.090707
C8 H32 1.092401
C9 C10 1.410331
C9 C11 1.410762
C10 C13 1.376849
C10 H34 1.078821
C11 C14 1.375436
C11 H35 1.082528
C12 C14 1.383923
C12 C13 1.382824
C13 H36 1.083746
C14 H37 1.084961
C15 C17 1.379554
C15 C16 1.381655
C16 C18 1.384338
C16 H39 1.082693
C17 H40 1.084325
C17 C19 1.387854
C18 H41 1.081475
C18 C20 1.389030
C19 H42 1.081385
C19 C20 1.385257
C20 H43 1.081677

Total SCF energy

Value Units
Total Energy -810.31685699009665 Eh
Nuclear Repulsion 1487.96694924748135 Eh
Electronic Energy -2298.28380665284203 Eh
One Electron Energy -4030.53810181516519 Eh
Two Electron Energy 1732.25429516232293 Eh
Potential Energy -1616.81536195452009 Eh
Kinetic Energy 806.49850496442343 Eh
Virial Ratio 2.00473448121995

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -24.002998524 26.227851483 2.224852959
y 12.314821916 -14.371514212 -2.056692297
z 7.053490569 -7.659336506 -0.605845937
μ [Debye] 7.853704696

Quadrupole moment

NUC ELEC TOTAL
xx 4653.686361783 -4714.728410304 -61.042048520
yy 1831.377687054 -1895.491829675 -64.114142620
zz 2054.565662294 -2120.057102262 -65.491439968
xy -1981.079368612 1964.326392232 -16.752976380
xz -2139.408403114 2125.185626023 -14.222777091
yz 1301.157400619 -1289.272339823 11.885060796
1/3 trace -63.54921
Anisotropy 43.453179

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31685699 Eh
Dispersion correction -0.02001085 Eh
Final Single Point Energy -810.3396357 Eh
Nuclear Repulsion 1487.96694925 Eh
Zero point vibrational energy 0.40241099 Eh
Total enthalpy -809.91648186 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03043002 Eh
Rotational entropy 0.01642778 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06713267 Eh
Final Gibbs free energy -809.98361453 Eh

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