GENERAL INFO

Title: /Diaminoalkane/Doubly_protonated n_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330876
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C9H24N2
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 1.090007
C1 N4 1.517309
C1 C7 1.519266
C1 H3 1.090005
N4 H34 1.021757
N4 H6 1.021765
N4 H5 1.021756
C7 H8 1.095593
C7 H9 1.095604
C7 C10 1.531521
C10 H12 1.094908
C10 H11 1.094906
C10 C13 1.528743
C13 C16 1.528408
C13 H15 1.095326
C13 H14 1.095329
C16 C19 1.528425
C16 H17 1.095404
C16 H18 1.095404
C19 H20 1.095327
C19 C22 1.528747
C19 H21 1.095327
C22 H23 1.094913
C22 C25 1.531577
C22 H24 1.094915
C25 H26 1.095588
C25 H27 1.095584
C25 C28 1.519376
C28 H29 1.089978
C28 H30 1.089980
C28 N31 1.517146
N31 H35 1.021770
N31 H33 1.021752
N31 H32 1.021751

Total SCF energy

Value Units
Total Energy -466.78813549135509 Eh
Nuclear Repulsion 620.89276832359621 Eh
Electronic Energy -1087.68090450016848 Eh
One Electron Energy -1835.73087884014899 Eh
Two Electron Energy 748.04997433998051 Eh
Potential Energy -931.34229180561670 Eh
Kinetic Energy 464.55415631426160 Eh
Virial Ratio 2.00480886705399
Dispersion correction -0.048991290 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.78813549 Eh
Final Single Point Energy -466.84205103
Nuclear Repulsion 620.89276832 Eh
Zero point vibrational energy 0.34324167 Eh
Dispersion correction -0.048991290 Eh
Total enthalpy -466.48273383 Eh
Final Gibbs free energy -466.53978717 Eh

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