GENERAL INFO

Title: /Diaminoalkane/Singly_protonated n_9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330865
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C9H23N2
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 H2 1.089998
C1 N4 1.518743
C1 C7 1.516590
C1 H3 1.089995
N4 H34 1.021347
N4 H6 1.020898
N4 H5 1.021322
C7 H8 1.095958
C7 H9 1.095960
C7 C10 1.529919
C10 H12 1.095139
C10 H11 1.095128
C10 C13 1.526837
C13 C16 1.526146
C13 H15 1.095739
C13 H14 1.095750
C16 C19 1.526195
C16 H17 1.095889
C16 H18 1.095883
C19 H20 1.095997
C19 C22 1.526020
C19 H21 1.095998
C22 H23 1.096151
C22 C25 1.526062
C22 H24 1.096152
C25 H26 1.096398
C25 H27 1.096399
C25 C28 1.529945
C28 H29 1.094632
C28 H30 1.094632
C28 N31 1.457916
N31 H33 1.011932
N31 H32 1.011934

Total SCF energy

Value Units
Total Energy -466.47030978209762 Eh
Nuclear Repulsion 609.76340423170518 Eh
Electronic Energy -1076.23371458692714 Eh
One Electron Energy -1824.73713169181360 Eh
Two Electron Energy 748.50341710488647 Eh
Potential Energy -930.67797374505903 Eh
Kinetic Energy 464.20766396296148 Eh
Virial Ratio 2.00487421039071
Dispersion correction -0.047830750 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -466.47030978 Eh
Final Single Point Energy -466.52297331
Nuclear Repulsion 609.76340423 Eh
Zero point vibrational energy 0.32781294 Eh
Dispersion correction -0.047830750 Eh
Total enthalpy -466.17915208 Eh
Final Gibbs free energy -466.236075 Eh

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