GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504874
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 1.524784
N1 H45 1.020466
N1 H25 1.019287
N1 C9 1.467573
N2 C15 1.421381
N2 H39 1.004249
N2 C12 1.362323
C3 H21 1.098430
C3 C4 1.526939
C3 H22 1.091049
C3 C5 1.534252
C4 H23 1.091566
C4 C6 1.515036
C5 H24 1.095131
C5 C7 1.529025
C5 C8 1.526090
C6 H27 1.088968
C6 H26 1.088227
C6 H28 1.092831
C7 H31 1.089425
C7 H29 1.095805
C7 H30 1.095241
C8 H34 1.092692
C8 H32 1.090440
C8 H33 1.089665
C9 C11 1.382221
C9 C10 1.385929
C10 C13 1.375574
C10 H35 1.084072
C11 H36 1.084693
C11 C14 1.379621
C12 C13 1.407253
C12 C14 1.403765
C13 H37 1.082639
C14 H38 1.080244
C15 C17 1.388214
C15 C16 1.389790
C16 C18 1.385173
C16 H40 1.082966
C17 H41 1.083077
C17 C19 1.386494
C18 C20 1.387506
C18 H42 1.082204
C19 H43 1.082082
C19 C20 1.386097
C20 H44 1.081912

Total SCF energy

Value Units
Total Energy -810.32901252285683 Eh
Nuclear Repulsion 1462.28983392888540 Eh
Electronic Energy -2272.61884735545664 Eh
One Electron Energy -3978.81604695484793 Eh
Two Electron Energy 1706.19719959939152 Eh
Potential Energy -1616.85574873386349 Eh
Kinetic Energy 806.52673621100655 Eh
Virial Ratio 2.00471438346819

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -32.879782707 30.139395385 -2.740387322
y -12.570858117 11.296821223 -1.274036894
z 8.674367462 -8.125337107 0.549030355
μ [Debye] 7.807221420

Quadrupole moment

NUC ELEC TOTAL
xx 8096.243137878 -8131.846649534 -35.603511656
yy 1057.336431590 -1135.027664674 -77.691233083
zz 903.021707219 -979.239298550 -76.217591331
xy 2500.197316907 -2484.216367590 15.980949317
xz -1262.985888162 1254.322080125 -8.663808037
yz -531.472560303 524.034526622 -7.438033681
1/3 trace -63.170779
Anisotropy 53.5617

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32901252 Eh
Dispersion correction -0.01984192 Eh
Final Single Point Energy -810.35119215 Eh
Nuclear Repulsion 1462.28983393 Eh
Zero point vibrational energy 0.40260192 Eh
Total enthalpy -809.92794627 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02995776 Eh
Rotational entropy 0.01636672 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06659934 Eh
Final Gibbs free energy -809.99454561 Eh

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