GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-24-nebtsh-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501340
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
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 1.099659
Pt2 N4 2.251449
Pt2 H10 1.526155
Pt2 C3 2.063723
Pt2 N6 2.194346
Pt2 H5 1.543309
C3 H7 1.103793
C3 H8 1.096468
N4 H12 1.022756
N4 H13 1.022910
N4 H11 1.022666
N6 H9 1.021751
N6 H15 1.024013
N6 H14 1.023101

Total SCF energy

Value Units
Total Energy -273.06984387 Eh
Nuclear Repulsion 216.58333264 Eh
Electronic Energy -489.65317651 Eh
One Electron Energy -836.39769381 Eh
Two Electron Energy 346.74451730 Eh
Potential Energy -465.33789294 Eh
Kinetic Energy 192.26804906 Eh
Virial Ratio 2.42025597

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.68484 -0.67194 -1.35678
y 25.35807 -23.63078 1.72729
z 7.33238 -7.01192 0.32045
μ [Debye] 5.64203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.06984387 Eh
Dispersion correction -0.01046467 Eh
Final Single Point Energy -273.08214607 Eh
Nuclear Repulsion 216.58333264 Eh
Zero point vibrational energy 0.13002185 Eh
Total enthalpy -272.94156908 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00864807 Eh
Rotational entropy 0.01269248 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04148784 Eh
Final Gibbs free energy -272.98305692 Eh

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