GENERAL INFO

Title: /Diaminoalkane/Singly_protonated_proton_sharing n_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330860
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C3H11N2
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 C2 1.524068
C1 H7 1.090497
C1 H8 1.088896
C1 N14 1.508526
C2 C3 1.529525
C2 H10 1.095612
C2 H9 1.091380
C3 H12 1.091924
C3 H11 1.092269
C3 N15 1.483892
H4 N14 1.017516
H5 N15 1.014661
H6 N15 1.013259
H13 N14 1.018301
N14 H16 1.080542

Total SCF energy

Value Units
Total Energy -230.25618278148821 Eh
Nuclear Repulsion 202.65649726943585 Eh
Electronic Energy -432.91268024181096 Eh
One Electron Energy -703.32803829212128 Eh
Two Electron Energy 270.41535805031032 Eh
Potential Energy -458.37696266105934 Eh
Kinetic Energy 228.12077987957116 Eh
Virial Ratio 2.00936084342270
Dispersion correction -0.020151465 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -230.25618278 Eh
Final Single Point Energy -230.43107499
Nuclear Repulsion 202.65649727 Eh
Zero point vibrational energy 0.15595671 Eh
Dispersion correction -0.020151465 Eh
Total enthalpy -230.26821826 Eh
Final Gibbs free energy -230.30389875 Eh

Report data Creative Commons License
This HTML file Creative Commons License