GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504925
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 1.525916
N1 H45 1.019895
N1 H25 1.019321
N1 C9 1.469093
N2 C12 1.361629
N2 H39 1.004275
N2 C15 1.421696
C3 C4 1.520080
C3 H22 1.097002
C3 C5 1.533790
C3 H21 1.093451
C4 C6 1.516135
C4 H23 1.090236
C5 C8 1.526005
C5 C7 1.526761
C5 H24 1.094414
C6 H28 1.091759
C6 H27 1.087922
C6 H26 1.092223
C7 H31 1.093043
C7 H29 1.091901
C7 H30 1.089508
C8 H32 1.091081
C8 H34 1.092503
C8 H33 1.089604
C9 C10 1.383761
C9 C11 1.384091
C10 C13 1.378195
C10 H35 1.084319
C11 H36 1.084411
C11 C14 1.376719
C12 C13 1.405665
C12 C14 1.406024
C13 H37 1.080225
C14 H38 1.082527
C15 C17 1.389784
C15 C16 1.388170
C16 H40 1.083061
C16 C18 1.386490
C17 C19 1.385205
C17 H41 1.082970
C18 H42 1.082079
C18 C20 1.386144
C19 C20 1.387508
C19 H43 1.082182
C20 H44 1.081907

Total SCF energy

Value Units
Total Energy -810.32933023147382 Eh
Nuclear Repulsion 1474.62343742405778 Eh
Electronic Energy -2284.95277139816335 Eh
One Electron Energy -4003.69397141226364 Eh
Two Electron Energy 1718.74120001410029 Eh
Potential Energy -1616.84965038581299 Eh
Kinetic Energy 806.52032015433917 Eh
Virial Ratio 2.00472277012984

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -31.185219509 29.245194634 -1.940024875
y -7.150374969 4.568724010 -2.581650959
z 8.729762938 -7.730078451 0.999684488
μ [Debye] 8.592625965

Quadrupole moment

NUC ELEC TOTAL
xx 5969.948369740 -6025.336606682 -55.388236942
yy 2051.171567807 -2112.782690623 -61.611122816
zz 878.849572849 -952.194215083 -73.344642234
xy 2315.381302039 -2294.848665369 20.532636670
xz -1105.638656482 1097.384422962 -8.254233520
yz -609.530514954 599.996321640 -9.534193314
1/3 trace -63.448001
Anisotropy 44.623797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32933023 Eh
Dispersion correction -0.01958156 Eh
Final Single Point Energy -810.35098368 Eh
Nuclear Repulsion 1474.62343742 Eh
Zero point vibrational energy 0.40249043 Eh
Total enthalpy -809.92768111 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03044363 Eh
Rotational entropy 0.01647916 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06719766 Eh
Final Gibbs free energy -809.99487877 Eh

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