GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-24-nebtsh-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492592
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 1.099705
Pt2 N4 2.251426
Pt2 H10 1.526071
Pt2 C3 2.063718
Pt2 N6 2.194454
Pt2 H5 1.543349
C3 H7 1.103841
C3 H8 1.096428
N4 H12 1.022772
N4 H13 1.022872
N4 H11 1.022647
N6 H9 1.021731
N6 H15 1.024002
N6 H14 1.022956

Total SCF energy

Value Units
Total Energy -273.06952614 Eh
Nuclear Repulsion 216.75274304 Eh
Electronic Energy -489.82226918 Eh
One Electron Energy -836.75020861 Eh
Two Electron Energy 346.92793942 Eh
Potential Energy -465.34717270 Eh
Kinetic Energy 192.27764655 Eh
Virial Ratio 2.42018342

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.67219 -0.68360 -1.35578
y 25.35264 -23.62487 1.72777
z 7.35314 -7.03248 0.32066
μ [Debye] 5.64151

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.06952614 Eh
Dispersion correction -0.01046468 Eh
Final Single Point Energy -273.08214594 Eh
Nuclear Repulsion 216.75274304 Eh
Zero point vibrational energy 0.1300858 Eh
Total enthalpy -272.94122633 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00855879 Eh
Rotational entropy 0.01268949 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04139556 Eh
Final Gibbs free energy -272.98262189 Eh

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