GENERAL INFO

Title: /Diaminoalkane/Doubly_protonated n_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330877
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C8H22N2
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 1.090015
C1 N4 1.516930
C1 C7 1.519847
C1 H3 1.090013
N4 H31 1.021877
N4 H6 1.021947
N4 H5 1.021879
C7 H8 1.095504
C7 H9 1.095507
C7 C10 1.531928
C10 H12 1.094831
C10 H11 1.094827
C10 C13 1.529166
C13 H15 1.095178
C13 H14 1.095184
C13 C16 1.529051
C16 H18 1.095180
C16 C19 1.529203
C16 H17 1.095183
C19 C22 1.531969
C19 H20 1.094830
C19 H21 1.094828
C22 H24 1.095492
C22 C25 1.519964
C22 H23 1.095498
C25 N28 1.516766
C25 H27 1.089985
C25 H26 1.089985
N28 H32 1.021953
N28 H30 1.021869
N28 H29 1.021874

Total SCF energy

Value Units
Total Energy -427.43419199914035 Eh
Nuclear Repulsion 544.31370826716216 Eh
Electronic Energy -971.74790161914598 Eh
One Electron Energy -1631.42495138337790 Eh
Two Electron Energy 659.67704976423192 Eh
Potential Energy -852.84913050439184 Eh
Kinetic Energy 425.41493850525148 Eh
Virial Ratio 2.00474655051133
Dispersion correction -0.044104711 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -427.434192 Eh
Final Single Point Energy -427.48328125
Nuclear Repulsion 544.31370827 Eh
Zero point vibrational energy 0.3145402 Eh
Dispersion correction -0.044104711 Eh
Total enthalpy -427.15402335 Eh
Final Gibbs free energy -427.2080264 Eh

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