GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_4 reaction-12-nebtsh-4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492580
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
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 1.113464
C1 C2 1.404259
C1 Rh6 1.934619
C2 C3 1.384580
C2 H17 1.093201
C3 H15 1.092554
C3 C4 1.414441
C4 H16 1.094098
C4 C5 1.376429
C5 Rh6 2.038723
C5 H19 1.100392
Rh6 P8 2.174024
Rh6 P7 2.334455
P7 H14 1.428500
P7 H12 1.426846
P7 H13 1.424980
P8 H10 1.425503
P8 H9 1.424193
P8 H11 1.422110

Total SCF energy

Value Units
Total Energy -989.44265983 Eh
Nuclear Repulsion 630.57737600 Eh
Electronic Energy -1620.02003583 Eh
One Electron Energy -2657.22376825 Eh
Two Electron Energy 1037.20373242 Eh
Potential Energy -1904.88283617 Eh
Kinetic Energy 915.44017634 Eh
Virial Ratio 2.08083814

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.43534 32.43843 1.00309
y 11.68043 -10.79699 0.88344
z 20.52727 -20.21741 0.30985
μ [Debye] 3.48761

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.44265983 Eh
Dispersion correction -0.0225736 Eh
Final Single Point Energy -989.47436 Eh
Nuclear Repulsion 630.577376 Eh
Zero point vibrational energy 0.13411825 Eh
Total enthalpy -989.3193311 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01361114 Eh
Rotational entropy 0.01444628 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04814476 Eh
Final Gibbs free energy -989.36747586 Eh

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