GENERAL INFO

Title: /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-24-ieip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472771
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 1.099665
Pt2 C3 2.063587
Pt2 N4 2.251239
Pt2 H10 1.526068
Pt2 N6 2.194627
Pt2 H5 1.543245
C3 H8 1.096418
C3 H7 1.103905
N4 H12 1.022755
N4 H13 1.022884
N4 H11 1.022674
N6 H9 1.021703
N6 H15 1.023992
N6 H14 1.023030

Total SCF energy

Value Units
Total Energy -273.06901780 Eh
Nuclear Repulsion 217.06890508 Eh
Electronic Energy -490.13792288 Eh
One Electron Energy -837.37259679 Eh
Two Electron Energy 347.23467391 Eh
Potential Energy -465.34511463 Eh
Kinetic Energy 192.27609684 Eh
Virial Ratio 2.42019223

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.43617 -0.90398 -1.34014
y 24.87166 -23.15330 1.71836
z 8.86739 -8.43972 0.42768
μ [Debye] 5.64466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.0690178 Eh
Dispersion correction -0.01046486 Eh
Final Single Point Energy -273.08214428 Eh
Nuclear Repulsion 217.06890508 Eh
Zero point vibrational energy 0.12994233 Eh
Total enthalpy -272.9399262 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01101282 Eh
Rotational entropy 0.01268189 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04384199 Eh
Final Gibbs free energy -272.98376819 Eh

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