GENERAL INFO

Title: /main_benchmark/double_ended_runs/DHS_TS_H reaction-24-dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472528
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: CH11N2Pt
Calculation type: Geometry optimization TS
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 1.100365
Pt2 C3 2.105954
Pt2 H10 1.581119
Pt2 N4 2.156370
Pt2 N6 2.165374
Pt2 H5 1.594600
C3 H7 1.100340
C3 H8 1.101933
N4 H12 1.023531
N4 H11 1.023314
N4 H13 1.023327
N6 H15 1.021695
N6 H14 1.023000
N6 H9 1.022981

Total SCF energy

Value Units
Total Energy -273.07307649 Eh
Nuclear Repulsion 218.15085160 Eh
Electronic Energy -491.22392808 Eh
One Electron Energy -839.61646277 Eh
Two Electron Energy 348.39253469 Eh
Potential Energy -465.39312844 Eh
Kinetic Energy 192.32005196 Eh
Virial Ratio 2.41988874

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.04654 -1.32117 -1.27463
y 24.56520 -23.01496 1.55024
z 7.40716 -6.98515 0.42201
μ [Debye] 5.21286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07307649 Eh
Dispersion correction -0.01055391 Eh
Final Single Point Energy -273.08063138 Eh
Nuclear Repulsion 218.1508516 Eh
Zero point vibrational energy 0.13096176 Eh
Total enthalpy -272.94304979 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01015775 Eh
Rotational entropy 0.01266047 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04296551 Eh
Final Gibbs free energy -272.9860153 Eh

Report data Creative Commons License
This HTML file Creative Commons License