GENERAL INFO

Title: /main_benchmark/dataset_preparation/minima_from_irc reaction-24-minim_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472423
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 1.103621
Pt2 C3 2.030931
Pt2 H10 1.629594
Pt2 N4 2.098537
Pt2 N6 2.254293
Pt2 H5 1.629623
C3 H7 1.103633
C3 H8 1.098085
N4 H12 1.024349
N4 H11 1.023690
N4 H13 1.023740
N6 H15 1.021521
N6 H9 1.022743
N6 H14 1.022726

Total SCF energy

Value Units
Total Energy -273.07391151 Eh
Nuclear Repulsion 215.47431750 Eh
Electronic Energy -488.54822901 Eh
One Electron Energy -834.18355224 Eh
Two Electron Energy 345.63532323 Eh
Potential Energy -465.32077081 Eh
Kinetic Energy 192.24685930 Eh
Virial Ratio 2.42043367

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.09555 1.42336 -1.67220
y 22.10042 -20.71321 1.38720
z 6.64602 -6.31253 0.33349
μ [Debye] 5.58721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07391151 Eh
Dispersion correction -0.01053551 Eh
Final Single Point Energy -273.09234591 Eh
Nuclear Repulsion 215.4743175 Eh
Zero point vibrational energy 0.1323729 Eh
Total enthalpy -272.94994056 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01115814 Eh
Rotational entropy 0.01263306 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04393849 Eh
Final Gibbs free energy -272.99387905 Eh

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