GENERAL INFO

Title: /Diaminoalkane/Singly_protonated n_8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330866
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 C7 1.516568
C1 N4 1.518720
C1 H2 1.089996
C1 H3 1.089996
N4 H31 1.021359
N4 H5 1.021336
N4 H6 1.020900
C7 C10 1.529961
C7 H9 1.095950
C7 H8 1.095956
C10 C13 1.526823
C10 H11 1.095122
C10 H12 1.095128
C13 H15 1.095731
C13 H14 1.095734
C13 C16 1.526280
C16 H17 1.095817
C16 H18 1.095814
C16 C19 1.526157
C19 H21 1.096113
C19 H20 1.096103
C19 C22 1.526083
C22 H24 1.096275
C22 C25 1.530339
C22 H23 1.096283
C25 N28 1.457007
C25 H27 1.094648
C25 H26 1.094659
N28 H30 1.011813
N28 H29 1.011822

Total SCF energy

Value Units
Total Energy -427.12254200202472 Eh
Nuclear Repulsion 533.52750346647008 Eh
Electronic Energy -960.65004710022663 Eh
One Electron Energy -1620.77886737962353 Eh
Two Electron Energy 660.12882027939690 Eh
Potential Energy -852.19369955809793 Eh
Kinetic Energy 425.07115755607322 Eh
Virial Ratio 2.00482597892020
Dispersion correction -0.042956431 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -427.122542 Eh
Final Single Point Energy -427.17034921
Nuclear Repulsion 533.52750347 Eh
Zero point vibrational energy 0.2990932 Eh
Dispersion correction -0.042956431 Eh
Total enthalpy -426.85659763 Eh
Final Gibbs free energy -426.91047121 Eh

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