GENERAL INFO

Title: /Diaminoalkane/Singly_protonated n_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330867
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C7H19N2
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 1.516644
C1 N4 1.518685
C1 H2 1.089994
C1 H3 1.089996
N4 H28 1.021353
N4 H5 1.021327
N4 H6 1.020917
C7 C10 1.529975
C7 H9 1.095937
C7 H8 1.095935
C10 C13 1.527003
C10 H11 1.095116
C10 H12 1.095126
C13 H15 1.095660
C13 C16 1.526187
C13 H14 1.095659
C16 H17 1.095942
C16 C19 1.526265
C16 H18 1.095941
C19 H20 1.096174
C19 H21 1.096182
C19 C22 1.530917
C22 H24 1.094635
C22 N25 1.455807
C22 H23 1.094635
N25 H27 1.011641
N25 H26 1.011644

Total SCF energy

Value Units
Total Energy -387.77463238818331 Eh
Nuclear Repulsion 459.81039987721675 Eh
Electronic Energy -847.58503275104795 Eh
One Electron Energy -1421.89883092288119 Eh
Two Electron Energy 574.31379817183324 Eh
Potential Energy -773.70854970592973 Eh
Kinetic Energy 385.93391731774648 Eh
Virial Ratio 2.00476950842577
Dispersion correction -0.038078846 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -387.77463239 Eh
Final Single Point Energy -387.81759691
Nuclear Repulsion 459.81039988 Eh
Zero point vibrational energy 0.2703634 Eh
Dispersion correction -0.038078846 Eh
Total enthalpy -387.53392493 Eh
Final Gibbs free energy -387.58471997 Eh

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