GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-3-nebtsh-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501320
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
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 1.088530
C1 C2 1.412557
C1 C5 1.416140
C1 Ti6 2.378594
C2 H13 1.090046
C2 C3 1.418240
C2 Ti6 2.425133
C3 H12 1.089580
C3 C4 1.412703
C4 H14 1.088820
C4 C5 1.418422
C4 Ti6 2.400355
C5 H15 1.088823
C5 Ti6 2.347545
Ti6 C7 2.372040
Ti6 N10 1.693156
Ti6 N11 1.899591
C7 H21 1.093355
C7 H17 1.093208
C7 C8 1.341017
C8 C9 1.312790
C9 H22 1.095543
C9 H23 1.089810
N10 H18 1.018769
N11 H19 1.016172
N11 H20 1.015887

Total SCF energy

Value Units
Total Energy -1269.92097983 Eh
Nuclear Repulsion 837.99750789 Eh
Electronic Energy -2107.91848772 Eh
One Electron Energy -3399.25965264 Eh
Two Electron Energy 1291.34116491 Eh
Potential Energy -2533.92023139 Eh
Kinetic Energy 1263.99925156 Eh
Virial Ratio 2.00468491

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58006 2.05322 -0.52684
y -1.38835 1.38421 -0.00414
z 2.14014 -1.77711 0.36303
μ [Debye] 1.62630

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92097983 Eh
Dispersion correction -0.02581971 Eh
Final Single Point Energy -1269.94714868 Eh
Nuclear Repulsion 837.99750789 Eh
Zero point vibrational energy 0.18173565 Eh
Total enthalpy -1269.75217777 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01575691 Eh
Rotational entropy 0.01430946 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.04980196 Eh
Final Gibbs free energy -1269.80197973 Eh

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