GENERAL INFO

Title: /main_benchmark/dataset_preparation/irc_run reaction-24-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472366
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 1.099728
Pt2 N4 2.251355
Pt2 H10 1.526126
Pt2 C3 2.063692
Pt2 N6 2.194503
Pt2 H5 1.543268
C3 H7 1.103939
C3 H8 1.096386
N4 H12 1.022765
N4 H13 1.022882
N4 H11 1.022662
N6 H9 1.021672
N6 H15 1.023925
N6 H14 1.023042

Total SCF energy

Value Units
Total Energy -273.07167973 Eh
Nuclear Repulsion 216.40654618 Eh
Electronic Energy -489.47822591 Eh
One Electron Energy -836.01849620 Eh
Two Electron Energy 346.54027029 Eh
Potential Energy -465.33215069 Eh
Kinetic Energy 192.26047096 Eh
Virial Ratio 2.42032150

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.47487 -0.86794 -1.34281
y 25.18842 -23.45927 1.72914
z 7.88796 -7.52656 0.36140
μ [Debye] 5.64010

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07167973 Eh
Dispersion correction -0.01046467 Eh
Final Single Point Energy -273.0821444 Eh
Nuclear Repulsion 216.40654618 Eh

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