GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504937
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 1.528526
N1 H45 1.019217
N1 H25 1.020121
N1 C9 1.476373
N2 C15 1.421642
N2 C12 1.361971
N2 H39 1.004225
C3 C4 1.526642
C3 H21 1.098473
C3 H22 1.091472
C3 C5 1.533148
C4 H23 1.090066
C4 C6 1.519299
C5 H24 1.095130
C5 C8 1.526040
C5 C7 1.528599
C6 H28 1.092638
C6 H27 1.089561
C6 H26 1.088251
C7 H31 1.097265
C7 H29 1.093628
C7 H30 1.089380
C8 H33 1.089669
C8 H32 1.090490
C8 H34 1.092749
C9 C10 1.384049
C9 C11 1.385640
C10 H35 1.084900
C10 C13 1.378694
C11 C14 1.376631
C11 H36 1.081298
C12 C14 1.406185
C12 C13 1.403613
C13 H37 1.080235
C14 H38 1.082677
C15 C17 1.388135
C15 C16 1.389786
C16 C18 1.385183
C16 H40 1.082986
C17 C19 1.386546
C17 H41 1.083062
C18 H42 1.082206
C18 C20 1.387528
C19 H43 1.082086
C19 C20 1.386125
C20 H44 1.081925

Total SCF energy

Value Units
Total Energy -810.32394412674307 Eh
Nuclear Repulsion 1475.80348589833307 Eh
Electronic Energy -2286.12743619175944 Eh
One Electron Energy -4005.84545778991514 Eh
Two Electron Energy 1719.71802159815570 Eh
Potential Energy -1616.84766149672441 Eh
Kinetic Energy 806.52371736998145 Eh
Virial Ratio 2.00471185989316

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -32.264860730 29.878750941 -2.386109789
y -9.380461536 7.206951353 -2.173510183
z 4.884605523 -4.083588482 0.801017042
μ [Debye] 8.452880902

Quadrupole moment

NUC ELEC TOTAL
xx 6564.358041820 -6606.936255678 -42.578213857
yy 1778.831948634 -1848.519709049 -69.687760415
zz 984.860650187 -1061.545658989 -76.685008802
xy 2290.997071678 -2273.225082506 17.771989172
xz -1501.734281832 1493.693018722 -8.041263110
yz -1091.548462985 1081.179112495 -10.369350490
1/3 trace -62.983661
Anisotropy 49.372746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32394413 Eh
Dispersion correction -0.01993 Eh
Final Single Point Energy -810.34633186 Eh
Nuclear Repulsion 1475.8034859 Eh
Zero point vibrational energy 0.4026393 Eh
Total enthalpy -809.92395363 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02775795 Eh
Rotational entropy 0.01646232 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06449514 Eh
Final Gibbs free energy -809.98844877 Eh

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