GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_5 reaction-12-nebtsh-5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501328
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
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 1.113485
C1 C2 1.404311
C1 Rh6 1.934778
C2 C3 1.384563
C2 H17 1.093199
C3 H15 1.092555
C3 C4 1.414451
C4 H16 1.094097
C4 C5 1.376460
C5 Rh6 2.038579
C5 H19 1.100382
Rh6 P8 2.174049
Rh6 P7 2.334378
P7 H14 1.428478
P7 H12 1.426930
P7 H13 1.424931
P8 H10 1.425494
P8 H9 1.424211
P8 H11 1.422112

Total SCF energy

Value Units
Total Energy -989.44265232 Eh
Nuclear Repulsion 631.80893866 Eh
Electronic Energy -1621.25159097 Eh
One Electron Energy -2659.69516460 Eh
Two Electron Energy 1038.44357363 Eh
Potential Energy -1904.89635135 Eh
Kinetic Energy 915.45369903 Eh
Virial Ratio 2.08082217

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.43516 32.43855 1.00339
y 11.71701 -10.83549 0.88153
z 20.73592 -20.42486 0.31107
μ [Debye] 3.48573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.44265232 Eh
Dispersion correction -0.02258041 Eh
Final Single Point Energy -989.47435982 Eh
Nuclear Repulsion 631.80893866 Eh
Zero point vibrational energy 0.13412532 Eh
Total enthalpy -989.31926407 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01362741 Eh
Rotational entropy 0.01443917 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04815393 Eh
Final Gibbs free energy -989.367418 Eh

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