GENERAL INFO

Title: /Diaminoalkane/Doubly_protonated n_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330878
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C7H20N2
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 C7 1.520792
C1 N4 1.516395
C1 H2 1.090032
C1 H3 1.090037
N4 H28 1.022017
N4 H5 1.022019
N4 H6 1.022223
C7 C10 1.532404
C7 H9 1.095381
C7 H8 1.095378
C10 C13 1.529880
C10 H11 1.094713
C10 H12 1.094719
C13 H15 1.094942
C13 C16 1.529909
C13 H14 1.094945
C16 H18 1.094719
C16 H17 1.094716
C16 C19 1.532464
C19 H20 1.095369
C19 H21 1.095367
C19 C22 1.520890
C22 H24 1.090006
C22 N25 1.516226
C22 H23 1.090012
N25 H29 1.022223
N25 H26 1.022013
N25 H27 1.022015

Total SCF energy

Value Units
Total Energy -388.07862004977233 Eh
Nuclear Repulsion 470.22655638412647 Eh
Electronic Energy -858.30517714583721 Eh
One Electron Energy -1432.17942121408396 Eh
Two Electron Energy 573.87424406824675 Eh
Potential Energy -774.35354868015816 Eh
Kinetic Energy 386.27492863038589 Eh
Virial Ratio 2.00466944988064
Dispersion correction -0.039214020 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -388.07862005 Eh
Final Single Point Energy -388.12288477
Nuclear Repulsion 470.22655638 Eh
Zero point vibrational energy 0.28583482 Eh
Dispersion correction -0.039214020 Eh
Total enthalpy -387.82368811 Eh
Final Gibbs free energy -387.87462443 Eh

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