GENERAL INFO

Title: /main_benchmark/dataset_preparation/ts_optimisation reaction-12-ts-opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472323
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C5H11P2Rh
Calculation type: Geometry optimization TS
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H18 1.113544
C1 C2 1.404481
C1 Rh6 1.934362
C2 C3 1.384410
C2 H17 1.093196
C3 H15 1.092553
C3 C4 1.414686
C4 H16 1.094114
C4 C5 1.376247
C5 Rh6 2.039405
C5 H19 1.100361
Rh6 P8 2.173858
Rh6 P7 2.334213
P7 H14 1.428518
P7 H12 1.426898
P7 H13 1.425054
P8 H10 1.425514
P8 H9 1.424238
P8 H11 1.422100

Total SCF energy

Value Units
Total Energy -989.45121864 Eh
Nuclear Repulsion 634.60131527 Eh
Electronic Energy -1624.05253392 Eh
One Electron Energy -2665.19499441 Eh
Two Electron Energy 1041.14246049 Eh
Potential Energy -1904.76057327 Eh
Kinetic Energy 915.30935462 Eh
Virial Ratio 2.08100197

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.88598 31.90547 1.01949
y 12.60966 -11.73170 0.87796
z 21.10536 -20.82976 0.27560
μ [Debye] 3.49082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45121864 Eh
Dispersion correction -0.0225847 Eh
Final Single Point Energy -989.47436381 Eh
Nuclear Repulsion 634.60131527 Eh
Zero point vibrational energy 0.13446899 Eh
Total enthalpy -989.32757117 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01502446 Eh
Rotational entropy 0.01437923 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04949104 Eh
Final Gibbs free energy -989.37649731 Eh

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