GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-3-nebtsh-ccnv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492510
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 1.412557
C1 C5 1.416136
C1 Ti6 2.378629
C2 H13 1.090046
C2 C3 1.418238
C2 Ti6 2.425107
C3 H12 1.089580
C3 C4 1.412713
C4 H14 1.088818
C4 C5 1.418414
C4 Ti6 2.400252
C5 H15 1.088822
C5 Ti6 2.347562
Ti6 C7 2.371889
Ti6 N10 1.693151
Ti6 N11 1.899589
C7 H21 1.093375
C7 H17 1.093205
C7 C8 1.341097
C8 C9 1.312848
C9 H22 1.095545
C9 H23 1.089807
N10 H18 1.018774
N11 H19 1.016172
N11 H20 1.015887

Total SCF energy

Value Units
Total Energy -1269.91996086 Eh
Nuclear Repulsion 833.95784712 Eh
Electronic Energy -2103.87780797 Eh
One Electron Energy -3391.29348678 Eh
Two Electron Energy 1287.41567881 Eh
Potential Energy -2533.92346210 Eh
Kinetic Energy 1264.00350125 Eh
Virial Ratio 2.00468073

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.58008 2.05343 -0.52665
y -1.38964 1.38535 -0.00429
z 2.14034 -1.77718 0.36315
μ [Debye] 1.62608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.91996086 Eh
Dispersion correction -0.02581995 Eh
Final Single Point Energy -1269.94714918 Eh
Nuclear Repulsion 833.95784712 Eh
Zero point vibrational energy 0.18126991 Eh
Total enthalpy -1269.75119343 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01606524 Eh
Rotational entropy 0.01432827 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.0501291 Eh
Final Gibbs free energy -1269.80132253 Eh

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