GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504938
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 H45 1.019280
N1 C4 1.529069
N1 H25 1.020040
N1 C9 1.476129
N2 H39 1.004270
N2 C12 1.362321
N2 C15 1.421374
C3 C4 1.526552
C3 H21 1.096914
C3 H22 1.091633
C3 C5 1.536680
C4 C6 1.519044
C4 H23 1.088722
C5 C7 1.526685
C5 H24 1.093110
C5 C8 1.529124
C6 H26 1.089867
C6 H28 1.088264
C6 H27 1.092634
C7 H30 1.092935
C7 H29 1.089729
C7 H31 1.090726
C8 H32 1.095781
C8 H34 1.095218
C8 H33 1.089324
C9 C10 1.383861
C9 C11 1.385745
C10 H35 1.084836
C10 C13 1.378972
C11 C14 1.376459
C11 H36 1.081490
C12 C13 1.403385
C12 C14 1.406262
C13 H37 1.080218
C14 H38 1.082685
C15 C17 1.388248
C15 C16 1.389764
C16 C18 1.385230
C16 H40 1.082963
C17 C19 1.386453
C17 H41 1.083084
C18 H42 1.082210
C18 C20 1.387511
C19 H43 1.082082
C19 C20 1.386124
C20 H44 1.081916

Total SCF energy

Value Units
Total Energy -810.32310129422399 Eh
Nuclear Repulsion 1488.99950048910887 Eh
Electronic Energy -2299.32260393476918 Eh
One Electron Energy -4032.17771631453570 Eh
Two Electron Energy 1732.85511237976652 Eh
Potential Energy -1616.84519110510541 Eh
Kinetic Energy 806.52208981088143 Eh
Virial Ratio 2.00471284237761

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -29.761242062 27.259976318 -2.501265744
y -9.551170731 7.190763771 -2.360406960
z 5.379461765 -5.084022316 0.295439449
μ [Debye] 8.773856599

Quadrupole moment

NUC ELEC TOTAL
xx 5927.907533029 -5971.071110174 -43.163577145
yy 2185.990398682 -2251.468265876 -65.477867193
zz 761.722775690 -841.586089855 -79.863314165
xy 2443.837321679 -2424.463898980 19.373422699
xz -1274.278928828 1269.507348477 -4.771580351
yz -887.624071200 879.437873241 -8.186197960
1/3 trace -62.83492
Anisotropy 49.205728

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32310129 Eh
Dispersion correction -0.0204382 Eh
Final Single Point Energy -810.34595168 Eh
Nuclear Repulsion 1488.99950049 Eh
Zero point vibrational energy 0.40286128 Eh
Total enthalpy -809.92248743 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03004635 Eh
Rotational entropy 0.01641666 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06673788 Eh
Final Gibbs free energy -809.9892253 Eh

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