GENERAL INFO

Title: /main_benchmark/double_ended_runs/IDPP_TS_H reaction-24-idpptsh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472819
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: CH11N2Pt
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 1

Bond distances

Atom1 Atom2 Distance
H1 C3 1.099727
Pt2 N4 2.251399
Pt2 H10 1.526099
Pt2 C3 2.063596
Pt2 N6 2.194522
Pt2 H5 1.543313
C3 H7 1.103993
C3 H8 1.096364
N4 H12 1.022763
N4 H13 1.022885
N4 H11 1.022651
N6 H9 1.021675
N6 H15 1.023962
N6 H14 1.023004

Total SCF energy

Value Units
Total Energy -273.05157837 Eh
Nuclear Repulsion 215.49795576 Eh
Electronic Energy -488.54953414 Eh
One Electron Energy -834.45178634 Eh
Two Electron Energy 345.90225221 Eh
Potential Energy -465.18127693 Eh
Kinetic Energy 192.12969856 Eh
Virial Ratio 2.42118361

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.63090 -0.72189 -1.35280
y 25.26843 -23.54128 1.72715
z 7.59436 -7.25868 0.33568
μ [Debye] 5.64129

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.05157837 Eh
Dispersion correction -0.01046429 Eh
Final Single Point Energy -273.0821453 Eh
Nuclear Repulsion 215.49795576 Eh
Zero point vibrational energy 0.12850956 Eh
Total enthalpy -272.92441271 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00951195 Eh
Rotational entropy 0.01268412 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04234335 Eh
Final Gibbs free energy -272.96675606 Eh

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