GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H reaction-3-nebtsh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472618
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 1.088530
C1 C2 1.412575
C1 C5 1.416142
C1 Ti6 2.378597
C2 H13 1.090048
C2 C3 1.418261
C2 Ti6 2.425085
C3 H12 1.089580
C3 C4 1.412680
C4 H14 1.088817
C4 C5 1.418472
C4 Ti6 2.400320
C5 H15 1.088824
C5 Ti6 2.347553
Ti6 C7 2.372100
Ti6 N10 1.693163
Ti6 N11 1.899586
C7 H21 1.093371
C7 H17 1.093209
C7 C8 1.341002
C8 C9 1.312861
C9 H22 1.095545
C9 H23 1.089805
N10 H18 1.018789
N11 H19 1.016173
N11 H20 1.015885

Total SCF energy

Value Units
Total Energy -1269.92075593 Eh
Nuclear Repulsion 835.68179740 Eh
Electronic Energy -2105.60255332 Eh
One Electron Energy -3394.69289757 Eh
Two Electron Energy 1289.09034425 Eh
Potential Energy -2533.96063059 Eh
Kinetic Energy 1264.03987467 Eh
Virial Ratio 2.00465245

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58033 2.05375 -0.52658
y -1.39024 1.38594 -0.00430
z 2.13885 -1.77610 0.36275
μ [Debye] 1.62533

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92075593 Eh
Dispersion correction -0.0258199 Eh
Final Single Point Energy -1269.94714931 Eh
Nuclear Repulsion 835.6817974 Eh
Zero point vibrational energy 0.18135262 Eh
Total enthalpy -1269.75192242 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01664567 Eh
Rotational entropy 0.0143195 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05070077 Eh
Final Gibbs free energy -1269.80262319 Eh

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