GENERAL INFO

Title: /Diaminoalkane/Singly_protonated_proton_sharing n_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330856
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C7H19N2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97x-D3BJ )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 H3 1.093139
C1 H2 1.094627
C1 C4 1.529598
C1 C16 1.524164
C4 C7 1.526324
C4 H5 1.093142
C4 H6 1.095597
C7 C10 1.526357
C7 H8 1.093376
C7 H9 1.095889
C10 H12 1.093805
C10 H11 1.092953
C10 C13 1.532126
C13 H14 1.095160
C13 H15 1.091303
C13 C19 1.529678
C16 N22 1.485539
C16 H18 1.093199
C16 H17 1.090819
C19 N25 1.508794
C19 H21 1.089613
C19 H20 1.090036
N22 H24 1.016877
N22 H23 1.015659
N25 H27 1.019161
N25 H28 1.080891
N25 H26 1.019214

Total SCF energy

Value Units
Total Energy -387.80241494863623 Eh
Nuclear Repulsion 519.51177164225658 Eh
Electronic Energy -907.31419053838249 Eh
One Electron Energy -1540.22999683097919 Eh
Two Electron Energy 632.91580629259670 Eh
Potential Energy -773.62236800909034 Eh
Kinetic Energy 385.81995306045411 Eh
Virial Ratio 2.00513830835460
Dispersion correction -0.043951626 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -387.80241495 Eh
Final Single Point Energy -387.84636343
Nuclear Repulsion 519.51177164 Eh
Zero point vibrational energy 0.27248017 Eh
Dispersion correction -0.043951626 Eh
Total enthalpy -387.56238627 Eh
Final Gibbs free energy -387.60868777 Eh

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