GENERAL INFO

Title: /Diaminoalkane/Singly_protonated n_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330863
Program: Orca 6.0.0 - RELEASE
Author: Lee, Arthur
Formula: C11H27N2
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 H3 1.089961
C1 H2 1.090014
C1 N4 1.518997
C1 C7 1.516459
N4 H40 1.021348
N4 H6 1.020900
N4 H5 1.021351
C7 H8 1.095978
C7 H9 1.095984
C7 C10 1.529942
C10 H11 1.095143
C10 C13 1.526710
C10 H12 1.095148
C13 C16 1.526066
C13 H14 1.095763
C13 H15 1.095764
C16 C19 1.526007
C16 H18 1.095906
C16 H17 1.095913
C19 H20 1.096069
C19 C22 1.525911
C19 H21 1.096083
C22 H23 1.096138
C22 H24 1.096153
C22 C25 1.525873
C25 C28 1.525971
C25 H26 1.096002
C25 H27 1.096179
C28 C31 1.525413
C28 H30 1.096201
C28 H29 1.096261
C31 H33 1.096929
C31 C34 1.522861
C31 H32 1.094091
C34 H35 1.094254
C34 H36 1.100677
C34 N37 1.462206
N37 H38 1.011365
N37 H39 1.012412

Total SCF energy

Value Units
Total Energy -545.16609988332073 Eh
Nuclear Repulsion 769.29409874945202 Eh
Electronic Energy -1314.46019791556273 Eh
One Electron Energy -2247.00503872945001 Eh
Two Electron Energy 932.54484081388716 Eh
Potential Energy -1087.64599448752597 Eh
Kinetic Energy 542.47989460420536 Eh
Virial Ratio 2.00495171398209
Dispersion correction -0.057522441 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -545.16609988 Eh
Final Single Point Energy -545.2284334
Nuclear Repulsion 769.29409875 Eh
Zero point vibrational energy 0.38528576 Eh
Dispersion correction -0.057522441 Eh
Total enthalpy -544.82444016 Eh
Final Gibbs free energy -544.88738156 Eh

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