GENERAL INFO

Title: /Diaminoalkane/Singly_protonated_proton_sharing n_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330855
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C8H21N2
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 H26 1.086336
C1 H25 1.089031
C1 C2 1.525694
C1 N10 1.509284
C2 H24 1.094230
C2 H23 1.092900
C2 C3 1.536425
C3 C4 1.534312
C3 H22 1.091436
C3 H21 1.095919
C4 H19 1.092258
C4 H20 1.095497
C4 C5 1.537107
C5 H18 1.093357
C5 H17 1.095787
C5 C6 1.532796
C6 H15 1.093123
C6 H16 1.093225
C6 C7 1.529652
C7 C8 1.523910
C7 H13 1.093315
C7 H14 1.095493
C8 H12 1.092781
C8 N9 1.490591
C8 H11 1.092486
N9 H27 1.016548
N9 H28 1.015896
N10 H31 1.098379
N10 H30 1.017814
N10 H29 1.017016

Total SCF energy

Value Units
Total Energy -427.14541271750664 Eh
Nuclear Repulsion 611.93155252072597 Eh
Electronic Energy -1039.07696779177377 Eh
One Electron Energy -1776.16022438496793 Eh
Two Electron Energy 737.08325659319416 Eh
Potential Energy -852.10409290796838 Eh
Kinetic Energy 424.95868019046168 Eh
Virial Ratio 2.00514575329080
Dispersion correction -0.049968385 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -427.14541272 Eh
Final Single Point Energy -427.19539433
Nuclear Repulsion 611.93155252 Eh
Zero point vibrational energy 0.30096194 Eh
Dispersion correction -0.049968385 Eh
Total enthalpy -426.88162477 Eh
Final Gibbs free energy -426.93080345 Eh

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