GENERAL INFO

Title: /DFT/6PPD_N2 6PPD_N2_C016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504885
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 1.458299
N1 H44 1.004656
N1 C9 1.351103
N2 H45 1.020017
N2 H38 1.020031
N2 C12 1.477276
N2 C15 1.482177
C3 H22 1.094792
C3 C4 1.532880
C3 H21 1.095737
C3 C5 1.531064
C4 H23 1.093047
C4 C6 1.521070
C5 C8 1.526274
C5 C7 1.527249
C5 H24 1.094540
C6 H26 1.092970
C6 H27 1.088245
C6 H25 1.089757
C7 H28 1.094247
C7 H30 1.090235
C7 H29 1.091234
C8 H32 1.091002
C8 H33 1.090388
C8 H31 1.093217
C9 C11 1.413056
C9 C10 1.407060
C10 H34 1.079713
C10 C13 1.381025
C11 H35 1.082650
C11 C14 1.372058
C12 C14 1.387425
C12 C13 1.379667
C13 H36 1.085076
C14 H37 1.083567
C15 C16 1.381610
C15 C17 1.379681
C16 C18 1.384470
C16 H39 1.082650
C17 H40 1.084315
C17 C19 1.387755
C18 C20 1.388905
C18 H41 1.081478
C19 H42 1.081380
C19 C20 1.385313
C20 H43 1.081676

Total SCF energy

Value Units
Total Energy -810.31879661750679 Eh
Nuclear Repulsion 1476.41987789948803 Eh
Electronic Energy -2286.73867537173282 Eh
One Electron Energy -4007.49474565596847 Eh
Two Electron Energy 1720.75607028423565 Eh
Potential Energy -1616.80714142923262 Eh
Kinetic Energy 806.48834481172594 Eh
Virial Ratio 2.00474954390900

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -26.429426809 28.899743991 2.470317182
y 8.541545114 -9.347303849 -0.805758736
z 11.949206611 -13.928312879 -1.979106268
μ [Debye] 8.302220354

Quadrupole moment

NUC ELEC TOTAL
xx 5215.920021420 -5266.683664111 -50.763642691
yy 2431.389678370 -2500.281297168 -68.891618798
zz 1482.180634862 -1549.443686722 -67.263051860
xy -2444.053318406 2426.031210760 -18.022107646
xz -2186.804347853 2168.816042618 -17.988305235
yz 1177.015775298 -1166.253410898 10.762364400
1/3 trace -62.306104
Anisotropy 50.93491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.31879662 Eh
Dispersion correction -0.01956289 Eh
Final Single Point Energy -810.34093135 Eh
Nuclear Repulsion 1476.4198779 Eh
Zero point vibrational energy 0.40234809 Eh
Total enthalpy -809.91775811 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03085772 Eh
Rotational entropy 0.01647537 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06760796 Eh
Final Gibbs free energy -809.98536607 Eh

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