GENERAL INFO

Title: /main_benchmark/dataset_preparation/ts_optimisation reaction-24-ts-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472336
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: CH11N2Pt
Calculation type: Geometry optimization TS
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
H1 C3 1.099728
Pt2 N4 2.251355
Pt2 H10 1.526126
Pt2 C3 2.063692
Pt2 N6 2.194503
Pt2 H5 1.543268
C3 H7 1.103939
C3 H8 1.096386
N4 H12 1.022765
N4 H13 1.022882
N4 H11 1.022662
N6 H9 1.021672
N6 H15 1.023925
N6 H14 1.023042

Total SCF energy

Value Units
Total Energy -273.07115468 Eh
Nuclear Repulsion 215.03626224 Eh
Electronic Energy -488.10741692 Eh
One Electron Energy -833.40840128 Eh
Two Electron Energy 345.30098436 Eh
Potential Energy -465.20848480 Eh
Kinetic Energy 192.13733013 Eh
Virial Ratio 2.42122905

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.47487 -0.86794 -1.34281
y 25.18842 -23.45927 1.72914
z 7.88796 -7.52656 0.36140
μ [Debye] 5.64010

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07115468 Eh
Dispersion correction -0.01046467 Eh
Final Single Point Energy -273.08214441 Eh
Nuclear Repulsion 215.03626224 Eh
Zero point vibrational energy 0.13104326 Eh
Total enthalpy -272.94103511 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01117293 Eh
Rotational entropy 0.01270077 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04402098 Eh
Final Gibbs free energy -272.98242422 Eh

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