GENERAL INFO

Title: /main_benchmark/double_ended_runs/DHS_TS_H reaction-12-dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472516
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C5H11P2Rh
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 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.404073
C1 H18 1.113628
C1 Rh6 1.934777
C2 C3 1.384553
C2 H17 1.093195
C3 H15 1.092539
C3 C4 1.414385
C4 C5 1.376357
C4 H16 1.094085
C5 Rh6 2.038582
C5 H19 1.100412
Rh6 P8 2.173996
Rh6 P7 2.334762
P7 H14 1.428520
P7 H12 1.426896
P7 H13 1.424952
P8 H9 1.424168
P8 H10 1.425492
P8 H11 1.422086

Total SCF energy

Value Units
Total Energy -989.45371997 Eh
Nuclear Repulsion 630.91470446 Eh
Electronic Energy -1620.36842443 Eh
One Electron Energy -2657.84949547 Eh
Two Electron Energy 1037.48107105 Eh
Potential Energy -1905.04318791 Eh
Kinetic Energy 915.58946794 Eh
Virial Ratio 2.08067399

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.94903 28.05040 1.10136
y 20.35183 -19.53261 0.81921
z 20.22830 -20.31517 -0.08687
μ [Debye] 3.49593

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.45371997 Eh
Dispersion correction -0.02256728 Eh
Final Single Point Energy -989.47436785 Eh
Nuclear Repulsion 630.91470446 Eh
Zero point vibrational energy 0.13387689 Eh
Total enthalpy -989.33106066 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01066003 Eh
Rotational entropy 0.0144583 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04520567 Eh
Final Gibbs free energy -989.37626633 Eh

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