GENERAL INFO

Title: /main_benchmark/dataset_preparation/minima_from_irc reaction-12-pre_minim_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472398
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 1.433382
C1 H18 1.090277
C1 C5 1.438510
C1 Rh6 2.216285
C2 H17 1.087907
C2 C3 1.410818
C2 Rh6 2.299008
C3 H15 1.089537
C3 C4 1.449365
C3 Rh6 2.256060
C4 H16 1.089229
C4 C5 1.406604
C4 Rh6 2.271407
C5 H19 1.088092
C5 Rh6 2.300543
Rh6 P7 2.204313
Rh6 P8 2.200703
P7 H12 1.425527
P7 H14 1.429050
P7 H13 1.428981
P8 H9 1.425464
P8 H10 1.429032
P8 H11 1.429002

Total SCF energy

Value Units
Total Energy -989.50728476 Eh
Nuclear Repulsion 635.66127636 Eh
Electronic Energy -1625.16856112 Eh
One Electron Energy -2667.68092750 Eh
Two Electron Energy 1042.51236638 Eh
Potential Energy -1905.20330788 Eh
Kinetic Energy 915.69602312 Eh
Virial Ratio 2.08060673

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.06750 4.66371 0.59620
y -2.17315 2.45792 0.28477
z 0.11461 -0.12715 -0.01255
μ [Debye] 1.67972

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.50728476 Eh
Dispersion correction -0.02209646 Eh
Final Single Point Energy -989.59153714 Eh
Nuclear Repulsion 635.66127636 Eh
Zero point vibrational energy 0.13987103 Eh
Total enthalpy -989.44075307 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0121038 Eh
Rotational entropy 0.01417751 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04636866 Eh
Final Gibbs free energy -989.48712173 Eh

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