GENERAL INFO

Title: /main_benchmark/dataset_preparation/minima_from_irc reaction-12-minim_B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472399
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C5H11P2Rh
Calculation type: Geometry optimization Minimum
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 C5 1.421781
C1 H18 1.089990
C1 C2 1.446314
C1 Rh6 2.228993
C2 C3 1.402837
C2 H17 1.088644
C2 Rh6 2.294836
C3 H15 1.088671
C3 C4 1.446399
C3 Rh6 2.294389
C4 H16 1.090015
C4 C5 1.421718
C4 Rh6 2.228571
C5 H19 1.087721
C5 Rh6 2.295097
Rh6 P7 2.201942
Rh6 P8 2.202421
P7 H12 1.425630
P7 H14 1.428989
P7 H13 1.429014
P8 H9 1.425608
P8 H10 1.428951
P8 H11 1.429031

Total SCF energy

Value Units
Total Energy -989.56940582 Eh
Nuclear Repulsion 669.26634211 Eh
Electronic Energy -1658.83574793 Eh
One Electron Energy -2734.32929517 Eh
Two Electron Energy 1075.49354724 Eh
Potential Energy -1904.97424089 Eh
Kinetic Energy 915.40483507 Eh
Virial Ratio 2.08101833

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.29216 4.87076 0.57860
y -1.76414 2.07821 0.31407
z 0.46071 -0.46508 -0.00437
μ [Debye] 1.67342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.56940582 Eh
Dispersion correction -0.02210035 Eh
Final Single Point Energy -989.59156389 Eh
Nuclear Repulsion 669.26634211 Eh
Zero point vibrational energy 0.1398993 Eh
Total enthalpy -989.44069193 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01441173 Eh
Rotational entropy 0.01417735 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04867643 Eh
Final Gibbs free energy -989.48713128 Eh

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