GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H reaction-24-nebtsh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472789
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 1.099746
Pt2 N4 2.251529
Pt2 H10 1.526229
Pt2 C3 2.063631
Pt2 N6 2.194527
Pt2 H5 1.543109
C3 H7 1.103930
C3 H8 1.096423
N4 H12 1.022733
N4 H13 1.022922
N4 H11 1.022680
N6 H9 1.021730
N6 H15 1.024024
N6 H14 1.023100

Total SCF energy

Value Units
Total Energy -273.06974835 Eh
Nuclear Repulsion 216.57358291 Eh
Electronic Energy -489.64333126 Eh
One Electron Energy -836.38728647 Eh
Two Electron Energy 346.74395521 Eh
Potential Energy -465.33876994 Eh
Kinetic Energy 192.26902160 Eh
Virial Ratio 2.42024829

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.68919 -0.66747 -1.35666
y 25.33627 -23.60970 1.72657
z 7.42420 -7.09995 0.32426
μ [Debye] 5.64182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.06974835 Eh
Dispersion correction -0.01046478 Eh
Final Single Point Energy -273.08214528 Eh
Nuclear Repulsion 216.57358291 Eh
Zero point vibrational energy 0.13003659 Eh
Total enthalpy -272.9414847 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00856983 Eh
Rotational entropy 0.01269271 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04140983 Eh
Final Gibbs free energy -272.98289453 Eh

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