GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-24-nebtsh-ccnv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492562
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
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 1.099718
Pt2 N4 2.251484
Pt2 H10 1.526090
Pt2 C3 2.063676
Pt2 N6 2.194488
Pt2 H5 1.543257
C3 H7 1.103942
C3 H8 1.096414
N4 H12 1.022757
N4 H13 1.022884
N4 H11 1.022642
N6 H9 1.021728
N6 H15 1.023966
N6 H14 1.023046

Total SCF energy

Value Units
Total Energy -273.06949824 Eh
Nuclear Repulsion 216.23493852 Eh
Electronic Energy -489.30443677 Eh
One Electron Energy -835.72916490 Eh
Two Electron Energy 346.42472813 Eh
Potential Energy -465.32698636 Eh
Kinetic Energy 192.25748812 Eh
Virial Ratio 2.42033219

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.69705 -0.66043 -1.35748
y 25.31295 -23.58822 1.72472
z 7.49398 -7.16317 0.33081
μ [Debye] 5.64190

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -273.06949824 Eh
Dispersion correction -0.01046464 Eh
Final Single Point Energy -273.0821459 Eh
Nuclear Repulsion 216.23493852 Eh
Zero point vibrational energy 0.12995662 Eh
Total enthalpy -272.94129446 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00856139 Eh
Rotational entropy 0.0126973 Eh
Translational entropy 0.02014728 Eh
Final entropy 0.04140597 Eh
Final Gibbs free energy -272.98270043 Eh

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