GENERAL INFO

Title: /Diaminoalkane/Neutral n_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330843
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C9H22N2
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 0

Bond distances

Atom1 Atom2 Distance
C1 H2 1.094308
C1 N4 1.463874
C1 C7 1.522428
C1 H3 1.100583
N4 H6 1.011520
N4 H5 1.012544
C7 H8 1.094156
C7 C10 1.525465
C7 H9 1.097118
C10 H11 1.096346
C10 C13 1.525999
C10 H12 1.096339
C13 C16 1.525809
C13 H15 1.096124
C13 H14 1.096345
C16 C19 1.525903
C16 H17 1.096334
C16 H18 1.096388
C19 H20 1.096262
C19 C22 1.525974
C19 H21 1.096304
C22 H23 1.096347
C22 C25 1.526149
C22 H24 1.096367
C25 H26 1.096680
C25 H27 1.096675
C25 C28 1.528415
C28 H29 1.094562
C28 H30 1.094542
C28 N31 1.461819
N31 H33 1.012516
N31 H32 1.012505

Total SCF energy

Value Units
Total Energy -466.10689914620366 Eh
Nuclear Repulsion 597.47681935352171 Eh
Electronic Energy -1063.58371938501500 Eh
One Electron Energy -1811.67845172901934 Eh
Two Electron Energy 748.09473234400434 Eh
Potential Energy -929.79826431682818 Eh
Kinetic Energy 463.69136517062458 Eh
Virial Ratio 2.00520935725143
Dispersion correction -0.046504635 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.10689915 Eh
Final Single Point Energy -466.15466526
Nuclear Repulsion 597.47681935 Eh
Zero point vibrational energy 0.31264423 Eh
Dispersion correction -0.046504635 Eh
Total enthalpy -465.82614269 Eh
Final Gibbs free energy -465.88275502 Eh

Report data Creative Commons License
This HTML file Creative Commons License