GENERAL INFO

Title: /DFT/6PPD_N1 6PPD_N1_C037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/504934
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 H25 1.019313
N1 H45 1.019682
N1 C4 1.526749
N1 C9 1.467516
N2 C12 1.361109
N2 H39 1.004265
N2 C15 1.422260
C3 C5 1.535077
C3 H22 1.092976
C3 H21 1.096180
C3 C4 1.527717
C4 H23 1.090307
C4 C6 1.517638
C5 C8 1.526331
C5 H24 1.093323
C5 C7 1.525124
C6 H26 1.092393
C6 H27 1.088269
C6 H28 1.091896
C7 H29 1.091643
C7 H31 1.092598
C7 H30 1.089783
C8 H34 1.089664
C8 H32 1.092564
C8 H33 1.092168
C9 C11 1.383445
C9 C10 1.383557
C10 C13 1.376847
C10 H35 1.084336
C11 H36 1.084311
C11 C14 1.377948
C12 C13 1.406067
C12 C14 1.406121
C13 H37 1.082504
C14 H38 1.080229
C15 C17 1.389722
C15 C16 1.388066
C16 C18 1.386557
C16 H40 1.083043
C17 C19 1.385199
C17 H41 1.082995
C18 C20 1.386135
C18 H42 1.082080
C19 C20 1.387550
C19 H43 1.082169
C20 H44 1.081923

Total SCF energy

Value Units
Total Energy -810.32550271050718 Eh
Nuclear Repulsion 1502.67012546247793 Eh
Electronic Energy -2312.99563053537804 Eh
One Electron Energy -4059.66112763007550 Eh
Two Electron Energy 1746.66549709469746 Eh
Potential Energy -1616.85484573465146 Eh
Kinetic Energy 806.52934302414440 Eh
Virial Ratio 2.00470678434603

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -26.193217811 24.246221218 -1.946996594
y -6.828735340 3.956988585 -2.871746755
z 10.669059896 -9.791096776 0.877963120
μ [Debye] 9.096847677

Quadrupole moment

NUC ELEC TOTAL
xx 4596.670902610 -4656.800673613 -60.129771003
yy 2282.598471942 -2338.551964715 -55.953492774
zz 933.927622738 -1009.306549235 -75.378926497
xy 2111.276311673 -2090.113590103 21.162721571
xz -1127.505451218 1121.140707187 -6.364744031
yz -696.233735777 685.250577395 -10.983158382
1/3 trace -63.82073
Anisotropy 46.267314

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -810.32550271 Eh
Dispersion correction -0.02105828 Eh
Final Single Point Energy -810.34923455 Eh
Nuclear Repulsion 1502.67012546 Eh
Zero point vibrational energy 0.40243257 Eh
Total enthalpy -809.92600112 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.03033746 Eh
Rotational entropy 0.01634695 Eh
Translational entropy 0.02027487 Eh
Final entropy 0.06695928 Eh
Final Gibbs free energy -809.9929604 Eh

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