GENERAL INFO

Title: /main_benchmark/dataset_preparation/minima_from_irc reaction-24-minim_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472422
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: CH11N2Pt
Calculation type: Geometry optimization Minimum
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 1.096315
Pt2 H10 1.781805
Pt2 N4 2.250245
Pt2 C3 2.318601
Pt2 N6 2.051042
Pt2 H5 1.544998
C3 H10 1.165611
C3 H7 1.103878
C3 H8 1.096487
N4 H12 1.022476
N4 H13 1.022779
N4 H11 1.022479
N6 H9 1.022361
N6 H15 1.024329
N6 H14 1.023888

Total SCF energy

Value Units
Total Energy -273.08803462 Eh
Nuclear Repulsion 215.04171052 Eh
Electronic Energy -488.12974514 Eh
One Electron Energy -833.54885765 Eh
Two Electron Energy 345.41911252 Eh
Potential Energy -465.48843342 Eh
Kinetic Energy 192.40039880 Eh
Virial Ratio 2.41937354

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.48784 -6.39922 -0.91138
y 24.19446 -22.48015 1.71431
z 3.56748 -3.35200 0.21548
μ [Debye] 4.96524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.08803462 Eh
Dispersion correction -0.01033138 Eh
Final Single Point Energy -273.09839112 Eh
Nuclear Repulsion 215.04171052 Eh
Zero point vibrational energy 0.13442534 Eh
Total enthalpy -272.95380783 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01137727 Eh
Rotational entropy 0.01272462 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04424917 Eh
Final Gibbs free energy -272.998057 Eh

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