GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS reaction-22-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472457
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C14H26NPPt
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 C2 1.391046
C1 C6 1.388773
C1 H16 1.092683
C2 H14 1.094217
C2 C3 1.400941
C3 C7 1.508323
C3 C4 1.416722
C4 C5 1.420105
C4 Pt10 2.112885
C5 C6 1.398122
C5 C12 1.510735
C6 H15 1.094029
C7 H19 1.098194
C7 H20 1.100919
C7 C8 1.525729
C8 H24 1.103687
C8 H21 1.116407
C8 N9 1.447096
N9 C26 1.439270
N9 C25 1.440000
Pt10 P13 2.259463
Pt10 H43 1.684029
Pt10 H30 1.653626
Pt10 C11 2.226991
C11 H29 1.103830
C11 H27 1.097529
C11 H28 1.099825
C12 H17 1.104074
C12 H18 1.101965
C12 P13 1.830931
P13 C23 1.821579
P13 C22 1.822044
C22 H41 1.099017
C22 H40 1.100706
C22 H42 1.099368
C23 H37 1.100620
C23 H38 1.099228
C23 H39 1.099234
C25 H33 1.115007
C25 H32 1.099357
C25 H31 1.100965
C26 H35 1.114722
C26 H36 1.101245
C26 H34 1.101302

Total SCF energy

Value Units
Total Energy -1063.18962261 Eh
Nuclear Repulsion 1634.53701786 Eh
Electronic Energy -2697.72664047 Eh
One Electron Energy -4745.87664537 Eh
Two Electron Energy 2048.15000490 Eh
Potential Energy -2039.47903134 Eh
Kinetic Energy 976.28940872 Eh
Virial Ratio 2.08901071

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 63.45619 -64.60890 -1.15271
y 130.32678 -130.90795 -0.58117
z 74.97378 -74.10688 0.86691
μ [Debye] 3.95251

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1063.18962261 Eh
Dispersion correction -0.05446758 Eh
Final Single Point Energy -1063.24610368 Eh
Nuclear Repulsion 1634.53701786 Eh

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