GENERAL INFO

Title: /Diaminoalkane/Singly_protonated n_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330864
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C10H25N2
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 1.089978
C1 N4 1.518636
C1 C7 1.516558
C1 H3 1.090038
N4 H6 1.020850
N4 H5 1.021287
N4 H37 1.021344
C7 H8 1.095962
C7 H9 1.095947
C7 C10 1.529896
C10 H11 1.095132
C10 C13 1.526842
C10 H12 1.095142
C13 H15 1.095739
C13 C16 1.526152
C13 H14 1.095742
C16 H18 1.095900
C16 C19 1.526097
C16 H17 1.095893
C19 H21 1.096065
C19 C22 1.526007
C19 H20 1.096066
C22 H24 1.096052
C22 H23 1.096051
C22 C25 1.526026
C25 H26 1.096225
C25 H27 1.096234
C25 C28 1.526040
C28 H30 1.096446
C28 C31 1.529631
C28 H29 1.096446
C31 N34 1.458657
C31 H33 1.094632
C31 H32 1.094631
N34 H36 1.012051
N34 H35 1.012052

Total SCF energy

Value Units
Total Energy -505.81804009794365 Eh
Nuclear Repulsion 688.32486639829051 Eh
Electronic Energy -1194.14290830903974 Eh
One Electron Energy -2033.38163463510568 Eh
Two Electron Energy 839.23872632606594 Eh
Potential Energy -1009.16273565079405 Eh
Kinetic Energy 503.34469555285034 Eh
Virial Ratio 2.00491381863551
Dispersion correction -0.052704986 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -505.8180401 Eh
Final Single Point Energy -505.87556524
Nuclear Repulsion 688.3248664 Eh
Zero point vibrational energy 0.35652698 Eh
Dispersion correction -0.052704986 Eh
Total enthalpy -505.50167414 Eh
Final Gibbs free energy -505.56163138 Eh

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