GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-3-nebtsh-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492571
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
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 1.088531
C1 C2 1.412548
C1 C5 1.416130
C1 Ti6 2.378649
C2 H13 1.090045
C2 C3 1.418232
C2 Ti6 2.425095
C3 H12 1.089581
C3 C4 1.412710
C4 H14 1.088818
C4 C5 1.418398
C4 Ti6 2.400235
C5 H15 1.088822
C5 Ti6 2.347578
Ti6 C7 2.371932
Ti6 N10 1.693152
Ti6 N11 1.899595
C7 H21 1.093377
C7 H17 1.093206
C7 C8 1.341100
C8 C9 1.312844
C9 H22 1.095545
C9 H23 1.089807
N10 H18 1.018783
N11 H19 1.016172
N11 H20 1.015887

Total SCF energy

Value Units
Total Energy -1269.92066114 Eh
Nuclear Repulsion 835.07522042 Eh
Electronic Energy -2104.99588156 Eh
One Electron Energy -3393.49177174 Eh
Two Electron Energy 1288.49589018 Eh
Potential Energy -2533.91436906 Eh
Kinetic Energy 1263.99370792 Eh
Virial Ratio 2.00468907

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.57984 2.05323 -0.52661
y -1.38968 1.38538 -0.00430
z 2.14068 -1.77751 0.36317
μ [Debye] 1.62601

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92066114 Eh
Dispersion correction -0.0258201 Eh
Final Single Point Energy -1269.94714909 Eh
Nuclear Repulsion 835.07522042 Eh
Zero point vibrational energy 0.18141101 Eh
Total enthalpy -1269.75189825 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01584545 Eh
Rotational entropy 0.01432276 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.04990379 Eh
Final Gibbs free energy -1269.80180204 Eh

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