GENERAL INFO

Title: /Diaminoalkane/Doubly_protonated n_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330875
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C10H26N2
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 2

Bond distances

Atom1 Atom2 Distance
C1 H2 1.089997
C1 N4 1.517616
C1 C7 1.518755
C1 H3 1.089995
N4 H6 1.021612
N4 H5 1.021684
N4 H37 1.021687
C7 H8 1.095667
C7 H9 1.095668
C7 C10 1.531288
C10 H11 1.094966
C10 C13 1.528340
C10 H12 1.094969
C13 H15 1.095422
C13 C16 1.528010
C13 H14 1.095428
C16 H17 1.095554
C16 H18 1.095554
C16 C19 1.527936
C19 C22 1.527991
C19 H20 1.095549
C19 H21 1.095552
C22 H23 1.095432
C22 H24 1.095426
C22 C25 1.528377
C25 H27 1.094970
C25 H26 1.094966
C25 C28 1.531317
C28 H30 1.095653
C28 C31 1.518878
C28 H29 1.095661
C31 N34 1.517447
C31 H33 1.089970
C31 H32 1.089971
N34 H38 1.021618
N34 H36 1.021675
N34 H35 1.021679

Total SCF energy

Value Units
Total Energy -506.14092380139635 Eh
Nuclear Repulsion 699.77170632261061 Eh
Electronic Energy -1205.91263166615022 Eh
One Electron Energy -2044.69970018588424 Eh
Two Electron Energy 838.78706851973402 Eh
Potential Energy -1009.83417146442514 Eh
Kinetic Energy 503.69324766302879 Eh
Virial Ratio 2.00485945791357
Dispersion correction -0.053875678 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -506.1409238 Eh
Final Single Point Energy -506.19968471
Nuclear Repulsion 699.77170632 Eh
Zero point vibrational energy 0.37193481 Eh
Dispersion correction -0.053875678 Eh
Total enthalpy -505.81031706 Eh
Final Gibbs free energy -505.8703909 Eh

Report data Creative Commons License
This HTML file Creative Commons License