GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_4_freq reaction-24-nebtsh-4-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492631
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
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 1.099737
Pt2 N4 2.251470
Pt2 H10 1.526147
Pt2 C3 2.063746
Pt2 N6 2.194434
Pt2 H5 1.543219
C3 H7 1.103980
C3 H8 1.096415
N4 H12 1.022766
N4 H13 1.022894
N4 H11 1.022672
N6 H9 1.021668
N6 H15 1.023961
N6 H14 1.023066

Total SCF energy

Value Units
Total Energy -273.07168125 Eh
Nuclear Repulsion 216.40558912 Eh
Electronic Energy -489.47727038 Eh
One Electron Energy -836.01672091 Eh
Two Electron Energy 346.53945054 Eh
Potential Energy -465.33193814 Eh
Kinetic Energy 192.26025689 Eh
Virial Ratio 2.42032309

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.67219 -0.68359 -1.35578
y 25.35264 -23.62487 1.72777
z 7.35314 -7.03248 0.32066
μ [Debye] 5.64150

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07168125 Eh
Dispersion correction -0.01046468 Eh
Final Single Point Energy -273.08214593 Eh
Nuclear Repulsion 216.40558912 Eh
Zero point vibrational energy 0.13104803 Eh
Total enthalpy -272.9411281 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01115936 Eh
Rotational entropy 0.01270078 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04400742 Eh
Final Gibbs free energy -272.98513552 Eh

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