GENERAL INFO

Title: /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-3-ieip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472750
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 1.088538
C1 C2 1.412622
C1 C5 1.416115
C1 Ti6 2.379018
C2 C3 1.418171
C2 H13 1.090053
C2 Ti6 2.425425
C3 H12 1.089578
C3 C4 1.412794
C4 H14 1.088821
C4 C5 1.418402
C4 Ti6 2.400312
C5 H15 1.088816
C5 Ti6 2.348077
Ti6 C7 2.373656
Ti6 N10 1.692724
Ti6 N11 1.899814
C7 H21 1.093400
C7 H17 1.093205
C7 C8 1.340698
C8 C9 1.312729
C9 H22 1.095532
C9 H23 1.089833
N10 H18 1.018805
N11 H19 1.016174
N11 H20 1.015896

Total SCF energy

Value Units
Total Energy -1269.92123760 Eh
Nuclear Repulsion 833.54809229 Eh
Electronic Energy -2103.46932989 Eh
One Electron Energy -3390.50326586 Eh
Two Electron Energy 1287.03393598 Eh
Potential Energy -2533.95062848 Eh
Kinetic Energy 1264.02939088 Eh
Virial Ratio 2.00466116

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.52352 2.00222 -0.52129
y -1.38486 1.38041 -0.00445
z 2.19404 -1.82009 0.37395
μ [Debye] 1.63073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.9212376 Eh
Dispersion correction -0.02582189 Eh
Final Single Point Energy -1269.94714624 Eh
Nuclear Repulsion 833.54809229 Eh
Zero point vibrational energy 0.18135182 Eh
Total enthalpy -1269.75239853 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0161528 Eh
Rotational entropy 0.014329 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05021738 Eh
Final Gibbs free energy -1269.80261591 Eh

Report data Creative Commons License
This HTML file Creative Commons License