GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS_H reaction-29-nebtsh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472794
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C8H14Cl2N2Ru
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 N5 1.339847
C1 Ru8 2.000611
C1 N2 1.335476
N2 C3 1.458515
N2 C6 1.442916
C3 H15 1.099892
C3 H14 1.105525
C3 C4 1.526460
C4 N5 1.454283
C4 H17 1.100223
C4 H16 1.105889
N5 C7 1.439687
C6 H18 1.101325
C6 H20 1.097917
C6 H19 1.100748
C7 H21 1.099497
C7 H23 1.101083
C7 H22 1.101797
Ru8 C9 2.145833
Ru8 Cl13 2.391327
Ru8 Cl11 2.374847
Ru8 C12 1.805705
Ru8 C10 2.319726
C9 H26 1.081589
C9 C10 1.246740
C10 H27 1.078815
C12 H25 1.104347
C12 H24 1.105282

Total SCF energy

Value Units
Total Energy -1436.62103187 Eh
Nuclear Repulsion 1240.52067892 Eh
Electronic Energy -2677.14171080 Eh
One Electron Energy -4476.61665891 Eh
Two Electron Energy 1799.47494811 Eh
Potential Energy -2805.96259891 Eh
Kinetic Energy 1369.34156704 Eh
Virial Ratio 2.04913271

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.12503 5.05349 -0.07154
y 7.44171 -7.25827 0.18344
z -63.27867 61.68257 -1.59610
μ [Debye] 4.08772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.62103187 Eh
Dispersion correction -0.0350835 Eh
Final Single Point Energy -1436.66455818 Eh
Nuclear Repulsion 1240.52067892 Eh
Zero point vibrational energy 0.20978017 Eh
Total enthalpy -1436.42931309 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02314107 Eh
Rotational entropy 0.01533117 Eh
Translational entropy 0.02047448 Eh
Final entropy 0.05894672 Eh
Final Gibbs free energy -1436.48825981 Eh

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