GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504935
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 1.537364
N1 H45 1.018121
N1 H25 1.019895
N1 C9 1.469520
N2 C12 1.361889
N2 C15 1.421236
N2 H39 1.004325
C3 H21 1.094356
C3 C5 1.534698
C3 C4 1.523607
C3 H22 1.091146
C4 C6 1.514657
C4 H23 1.093378
C5 H24 1.095265
C5 C8 1.525765
C5 C7 1.528732
C6 H27 1.088537
C6 H26 1.089514
C6 H28 1.091272
C7 H31 1.094871
C7 H29 1.095550
C7 H30 1.089485
C8 H34 1.092867
C8 H33 1.089700
C8 H32 1.090460
C9 C11 1.384250
C9 C10 1.386512
C10 C13 1.375531
C10 H35 1.083662
C11 C14 1.378847
C11 H36 1.083340
C12 C13 1.406555
C12 C14 1.404019
C13 H37 1.082619
C14 H38 1.080258
C15 C16 1.389795
C15 C17 1.388187
C16 H40 1.082964
C16 C18 1.385186
C17 H41 1.083086
C17 C19 1.386475
C18 H42 1.082211
C18 C20 1.387507
C19 H43 1.082076
C19 C20 1.386106
C20 H44 1.081904

Total SCF energy

Value Units
Total Energy -810.32573301331183 Eh
Nuclear Repulsion 1494.07675112228276 Eh
Electronic Energy -2304.40248538920514 Eh
One Electron Energy -4042.35221072672175 Eh
Two Electron Energy 1737.94972533751684 Eh
Potential Energy -1616.84968253879151 Eh
Kinetic Energy 806.52394952547957 Eh
Virial Ratio 2.00471378871027

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -25.689131893 22.278053981 -3.411077912
y -13.328993465 13.070069108 -0.258924357
z 9.616328595 -10.209251403 -0.592922808
μ [Debye] 8.824854636

Quadrupole moment

NUC ELEC TOTAL
xx 6090.747720923 -6126.478991914 -35.731270990
yy 1468.482451124 -1543.169481827 -74.687030703
zz 839.982189560 -919.154091066 -79.171901506
xy 1418.995429874 -1411.003551938 7.991877936
xz -798.990698335 797.569149201 -1.421549134
yz -708.584324714 701.294647935 -7.289676779
1/3 trace -63.196734
Anisotropy 45.491403

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32573301 Eh
Dispersion correction -0.02066571 Eh
Final Single Point Energy -810.34892537 Eh
Nuclear Repulsion 1494.07675112 Eh
Zero point vibrational energy 0.40301215 Eh
Total enthalpy -809.92546446 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02939454 Eh
Rotational entropy 0.01645081 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06612022 Eh
Final Gibbs free energy -809.99158468 Eh

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