GENERAL INFO

Title: /main_benchmark/unassigned_rxns_analysis/DHS_TS_H/reaction_24 reaction-24-dhs-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472910
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: CH11N2Pt
Calculation type: Single point
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 1.100365
Pt2 C3 2.105954
Pt2 H10 1.581119
Pt2 N4 2.156370
Pt2 N6 2.165374
Pt2 H5 1.594600
C3 H7 1.100340
C3 H8 1.101933
N4 H12 1.023531
N4 H11 1.023314
N4 H13 1.023327
N6 H15 1.021695
N6 H14 1.023000
N6 H9 1.022981

Total SCF energy

Value Units
Total Energy -273.07007746 Eh
Nuclear Repulsion 218.64043087 Eh
Electronic Energy -491.71050833 Eh
One Electron Energy -840.58673994 Eh
Two Electron Energy 348.87623161 Eh
Potential Energy -465.38168961 Eh
Kinetic Energy 192.31161215 Eh
Virial Ratio 2.41993546

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.04654 -1.32114 -1.27460
y 24.56520 -23.01494 1.55026
z 7.40716 -6.98514 0.42202
μ [Debye] 5.21286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07007746 Eh
Dispersion correction -0.01055391 Eh
Final Single Point Energy -273.08063137 Eh
Nuclear Repulsion 218.64043087 Eh
Zero point vibrational energy 0.13034823 Eh
Total enthalpy -272.94055164 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01046743 Eh
Rotational entropy 0.01264526 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04325997 Eh
Final Gibbs free energy -272.98381162 Eh

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