GENERAL INFO

Title: /main_benchmark/freq_analysis_dbl_tss/NEB_TS_H_ccnv_freq reaction-24-nebtsh-ccnv-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492651
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 1.099710
Pt2 N4 2.251464
Pt2 H10 1.526104
Pt2 C3 2.063691
Pt2 N6 2.194491
Pt2 H5 1.543254
C3 H7 1.103937
C3 H8 1.096416
N4 H12 1.022764
N4 H13 1.022882
N4 H11 1.022647
N6 H9 1.021696
N6 H15 1.024010
N6 H14 1.023031

Total SCF energy

Value Units
Total Energy -273.07168126 Eh
Nuclear Repulsion 216.40531996 Eh
Electronic Energy -489.47700122 Eh
One Electron Energy -836.01599221 Eh
Two Electron Energy 346.53899099 Eh
Potential Energy -465.33198551 Eh
Kinetic Energy 192.26030425 Eh
Virial Ratio 2.42032274

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.69705 -0.66042 -1.35747
y 25.31295 -23.58823 1.72472
z 7.49398 -7.16317 0.33081
μ [Debye] 5.64189

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.07168126 Eh
Dispersion correction -0.01046464 Eh
Final Single Point Energy -273.08214589 Eh
Nuclear Repulsion 216.40531996 Eh
Zero point vibrational energy 0.13104667 Eh
Total enthalpy -272.94112724 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01116428 Eh
Rotational entropy 0.01270081 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04401237 Eh
Final Gibbs free energy -272.98513961 Eh

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