GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-3-nebtsh-noew
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492529
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 1.088533
C1 C2 1.412581
C1 C5 1.416140
C1 Ti6 2.378661
C2 H13 1.090044
C2 C3 1.418204
C2 Ti6 2.425270
C3 H12 1.089580
C3 C4 1.412738
C4 H14 1.088817
C4 C5 1.418419
C4 Ti6 2.400028
C5 H15 1.088818
C5 Ti6 2.347504
Ti6 C7 2.372194
Ti6 N10 1.693102
Ti6 N11 1.899613
C7 H21 1.093384
C7 H17 1.093204
C7 C8 1.341018
C8 C9 1.312824
C9 H22 1.095546
C9 H23 1.089806
N10 H18 1.018775
N11 H19 1.016174
N11 H20 1.015889

Total SCF energy

Value Units
Total Energy -1269.92068944 Eh
Nuclear Repulsion 834.14743771 Eh
Electronic Energy -2104.06812715 Eh
One Electron Energy -3391.66851649 Eh
Two Electron Energy 1287.60038935 Eh
Potential Energy -2533.92057647 Eh
Kinetic Energy 1263.99988703 Eh
Virial Ratio 2.00468418

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.57976 2.05291 -0.52685
y -1.38940 1.38508 -0.00432
z 2.14108 -1.77764 0.36344
μ [Debye] 1.62690

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1269.92068944 Eh
Dispersion correction -0.02581998 Eh
Final Single Point Energy -1269.94714932 Eh
Nuclear Repulsion 834.14743771 Eh
Zero point vibrational energy 0.18134713 Eh
Total enthalpy -1269.75192529 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.015941 Eh
Rotational entropy 0.01432686 Eh
Translational entropy 0.01973559 Eh
Final entropy 0.05000345 Eh
Final Gibbs free energy -1269.80192874 Eh

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