GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/IDPP_TS_H_freq reaction-24-idpptsh-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472711
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
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 1.099703
Pt2 N4 2.251380
Pt2 H10 1.526153
Pt2 C3 2.063747
Pt2 N6 2.194432
Pt2 H5 1.543287
C3 H7 1.103865
C3 H8 1.096474
N4 H12 1.022780
N4 H13 1.022877
N4 H11 1.022662
N6 H9 1.021674
N6 H15 1.023959
N6 H14 1.023007

Total SCF energy

Value Units
Total Energy -273.07168100 Eh
Nuclear Repulsion 216.40381645 Eh
Electronic Energy -489.47549745 Eh
One Electron Energy -836.01313110 Eh
Two Electron Energy 346.53763365 Eh
Potential Energy -465.33205386 Eh
Kinetic Energy 192.26037286 Eh
Virial Ratio 2.42032223

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.63090 -0.72189 -1.35280
y 25.26843 -23.54127 1.72716
z 7.59436 -7.25875 0.33561
μ [Debye] 5.64128

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.071681 Eh
Dispersion correction -0.01046429 Eh
Final Single Point Energy -273.0821453 Eh
Nuclear Repulsion 216.40381645 Eh
Zero point vibrational energy 0.13104292 Eh
Total enthalpy -272.94112616 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01117357 Eh
Rotational entropy 0.0127008 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04402166 Eh
Final Gibbs free energy -272.98514782 Eh

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