GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_5_freq reaction-24-nebtsh-5-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501376
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
Formula: CH11N2Pt
Calculation type: Single point
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 1.099731
Pt2 N4 2.251464
Pt2 H10 1.526066
Pt2 C3 2.063736
Pt2 N6 2.194404
Pt2 H5 1.543242
C3 H7 1.104006
C3 H8 1.096408
N4 H12 1.022763
N4 H13 1.022875
N4 H11 1.022644
N6 H9 1.021702
N6 H15 1.023990
N6 H14 1.022996

Total SCF energy

Value Units
Total Energy -273.07168140 Eh
Nuclear Repulsion 216.40702555 Eh
Electronic Energy -489.47870694 Eh
One Electron Energy -836.01932731 Eh
Two Electron Energy 346.54062037 Eh
Potential Energy -465.33209644 Eh
Kinetic Energy 192.26041505 Eh
Virial Ratio 2.42032192

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.68484 -0.67193 -1.35678
y 25.35807 -23.63079 1.72728
z 7.33238 -7.01192 0.32045
μ [Debye] 5.64202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.0716814 Eh
Dispersion correction -0.01046467 Eh
Final Single Point Energy -273.08214606 Eh
Nuclear Repulsion 216.40702555 Eh
Zero point vibrational energy 0.1310445 Eh
Total enthalpy -272.94112718 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01116789 Eh
Rotational entropy 0.01270077 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04401594 Eh
Final Gibbs free energy -272.98514312 Eh

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