GENERAL INFO

Title: /main_benchmark/double_ended_runs/IDPP_TS_H reaction-3-idpptsh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472798
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C8H12N2Ti
Calculation type: Geometry optimization
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 1.088527
C1 C2 1.412547
C1 C5 1.416146
C1 Ti6 2.378757
C2 H13 1.090054
C2 C3 1.418259
C2 Ti6 2.425309
C3 H12 1.089581
C3 C4 1.412707
C4 H14 1.088817
C4 C5 1.418432
C4 Ti6 2.400446
C5 H15 1.088818
C5 Ti6 2.347606
Ti6 C7 2.372858
Ti6 N10 1.693003
Ti6 N11 1.899583
C7 H21 1.093400
C7 H17 1.093134
C7 C8 1.340953
C8 C9 1.312761
C9 H22 1.095674
C9 H23 1.089873
N10 H18 1.018718
N11 H19 1.016167
N11 H20 1.015914

Total SCF energy

Value Units
Total Energy -1269.91532632 Eh
Nuclear Repulsion 835.14265988 Eh
Electronic Energy -2105.05798620 Eh
One Electron Energy -3393.38920599 Eh
Two Electron Energy 1288.33121979 Eh
Potential Energy -2533.84009074 Eh
Kinetic Energy 1263.92476443 Eh
Virial Ratio 2.00473965

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58276 2.05412 -0.52863
y -1.37913 1.37685 -0.00228
z 2.14378 -1.77967 0.36411
μ [Debye] 1.63158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.91532632 Eh
Dispersion correction -0.02581733 Eh
Final Single Point Energy -1269.94715023 Eh
Nuclear Repulsion 835.14265988 Eh
Zero point vibrational energy 0.18078609 Eh
Total enthalpy -1269.74852046 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01284818 Eh
Rotational entropy 0.01432357 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.04690734 Eh
Final Gibbs free energy -1269.79542779 Eh

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