GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H_ccnv reaction-12-nebtsh-ccnv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492519
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 1.113526
C1 C2 1.404430
C1 Rh6 1.934278
C2 C3 1.384449
C2 H17 1.093202
C3 H15 1.092556
C3 C4 1.414576
C4 H16 1.094098
C4 C5 1.376287
C5 Rh6 2.039330
C5 H19 1.100360
Rh6 P8 2.174012
Rh6 P7 2.334201
P7 H14 1.428505
P7 H12 1.426854
P7 H13 1.425023
P8 H10 1.425451
P8 H9 1.424256
P8 H11 1.422089

Total SCF energy

Value Units
Total Energy -989.44089134 Eh
Nuclear Repulsion 631.91486556 Eh
Electronic Energy -1621.35575690 Eh
One Electron Energy -2659.95178581 Eh
Two Electron Energy 1038.59602892 Eh
Potential Energy -1904.89346529 Eh
Kinetic Energy 915.45257394 Eh
Virial Ratio 2.08082157

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.46213 32.46289 1.00076
y 11.68083 -10.79865 0.88218
z 20.51451 -20.20570 0.30882
μ [Debye] 3.48061

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -989.44089134 Eh
Dispersion correction -0.02257105 Eh
Final Single Point Energy -989.47436022 Eh
Nuclear Repulsion 631.91486556 Eh
Zero point vibrational energy 0.13404729 Eh
Total enthalpy -989.31758923 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01375449 Eh
Rotational entropy 0.01443584 Eh
Translational entropy 0.02008735 Eh
Final entropy 0.04827767 Eh
Final Gibbs free energy -989.3658669 Eh

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