GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_uniform_spring reaction-24-nebtsh-noew
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492547
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
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 1.099681
Pt2 N4 2.251416
Pt2 H10 1.526051
Pt2 C3 2.063553
Pt2 N6 2.194627
Pt2 H5 1.543268
C3 H7 1.103907
C3 H8 1.096424
N4 H12 1.022785
N4 H13 1.022859
N4 H11 1.022645
N6 H9 1.021773
N6 H15 1.023972
N6 H14 1.023074

Total SCF energy

Value Units
Total Energy -273.06937304 Eh
Nuclear Repulsion 216.11210120 Eh
Electronic Energy -489.18147423 Eh
One Electron Energy -835.49203496 Eh
Two Electron Energy 346.31056072 Eh
Potential Energy -465.32644545 Eh
Kinetic Energy 192.25707241 Eh
Virial Ratio 2.42033461

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.69887 -0.65879 -1.35766
y 25.31084 -23.58565 1.72519
z 7.53325 -7.19998 0.33327
μ [Debye] 5.64404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.06937304 Eh
Dispersion correction -0.01046481 Eh
Final Single Point Energy -273.08214569 Eh
Nuclear Repulsion 216.1121012 Eh
Zero point vibrational energy 0.12992061 Eh
Total enthalpy -272.94117362 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0086106 Eh
Rotational entropy 0.01269906 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04145694 Eh
Final Gibbs free energy -272.98263056 Eh

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