GENERAL INFO

Title: /main_benchmark/double_ended_runs/DHS_TS_H reaction-3-dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472507
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C8H12N2Ti
Calculation type: Geometry optimization TS
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H16 1.088535
C1 C2 1.412583
C1 C5 1.416134
C1 Ti6 2.378985
C2 H13 1.090055
C2 C3 1.418204
C2 Ti6 2.425528
C3 H12 1.089583
C3 C4 1.412745
C4 H14 1.088818
C4 C5 1.418406
C4 Ti6 2.400386
C5 H15 1.088815
C5 Ti6 2.347911
Ti6 C7 2.373175
Ti6 N10 1.692816
Ti6 N11 1.899643
C7 H21 1.093398
C7 H17 1.093209
C7 C8 1.340797
C8 C9 1.312751
C9 H22 1.095538
C9 H23 1.089824
N10 H18 1.018797
N11 H19 1.016173
N11 H20 1.015891

Total SCF energy

Value Units
Total Energy -1269.92119590 Eh
Nuclear Repulsion 839.16358614 Eh
Electronic Energy -2109.08478204 Eh
One Electron Energy -3401.55218048 Eh
Two Electron Energy 1292.46739844 Eh
Potential Energy -2533.91201818 Eh
Kinetic Energy 1263.99082227 Eh
Virial Ratio 2.00469179

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.53251 2.00963 -0.52288
y -1.40773 1.39961 -0.00812
z 2.17051 -1.79845 0.37207
μ [Debye] 1.63132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.9211959 Eh
Dispersion correction -0.0258198 Eh
Final Single Point Energy -1269.9471466 Eh
Nuclear Repulsion 839.16358614 Eh
Zero point vibrational energy 0.18173801 Eh
Total enthalpy -1269.75249534 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0155528 Eh
Rotational entropy 0.01430206 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.04959045 Eh
Final Gibbs free energy -1269.80208579 Eh

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