GENERAL INFO

Title: /main_benchmark/double_ended_runs/I_EIP_TS_H reaction-12-ieip
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472759
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 H18 1.113588
C1 C2 1.404470
C1 Rh6 1.934358
C2 C3 1.384234
C2 H17 1.093203
C3 C4 1.414677
C3 H15 1.092552
C4 C5 1.376173
C4 H16 1.094087
C5 Rh6 2.039674
C5 H19 1.100344
Rh6 P8 2.174178
Rh6 P7 2.334617
P7 H14 1.428528
P7 H12 1.426888
P7 H13 1.425012
P8 H11 1.422126
P8 H10 1.425504
P8 H9 1.424233

Total SCF energy

Value Units
Total Energy -989.44387890 Eh
Nuclear Repulsion 631.03750319 Eh
Electronic Energy -1620.48138209 Eh
One Electron Energy -2658.10535991 Eh
Two Electron Energy 1037.62397782 Eh
Potential Energy -1904.93572589 Eh
Kinetic Energy 915.49184700 Eh
Virial Ratio 2.08077847

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -27.16790 28.26834 1.10043
y 18.60239 -17.78326 0.81913
z 21.51466 -21.51980 -0.00514
μ [Debye] 3.48695

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.4438789 Eh
Dispersion correction -0.02256121 Eh
Final Single Point Energy -989.47436636 Eh
Nuclear Repulsion 631.03750319 Eh
Zero point vibrational energy 0.13419634 Eh
Total enthalpy -989.32007995 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01354046 Eh
Rotational entropy 0.01444722 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04807502 Eh
Final Gibbs free energy -989.36815497 Eh

Report data Creative Commons License
This HTML file Creative Commons License