GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS reaction-23-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472458
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 H16 1.092860
C1 C6 1.393787
C1 C2 1.393748
C2 H14 1.094905
C2 C3 1.400304
C3 C7 1.507774
C3 C4 1.404152
C4 C5 1.411086
C4 Pt10 2.116734
C5 C6 1.398203
C5 C12 1.510452
C6 H15 1.094359
C7 H20 1.101035
C7 C8 1.530304
C7 H19 1.101172
C8 H24 1.100102
C8 H21 1.107257
C8 N9 1.478717
N9 C26 1.462323
N9 C25 1.464842
N9 Pt10 2.318673
Pt10 P13 2.363234
Pt10 H30 1.539180
Pt10 H43 1.636777
Pt10 C11 2.096432
C11 H27 1.100442
C11 H28 1.098455
C11 H29 1.098707
C12 H17 1.104512
C12 H18 1.102208
C12 P13 1.852122
P13 C23 1.832651
P13 C22 1.825830
C22 H41 1.099019
C22 H40 1.100880
C22 H42 1.099697
C23 H37 1.100980
C23 H38 1.099308
C23 H39 1.099910
C25 H31 1.097117
C25 H32 1.094976
C25 H33 1.106457
C26 H36 1.095398
C26 H35 1.107444
C26 H34 1.097850

Total SCF energy

Value Units
Total Energy -1063.18738165 Eh
Nuclear Repulsion 1698.66820252 Eh
Electronic Energy -2761.85558417 Eh
One Electron Energy -4873.74482087 Eh
Two Electron Energy 2111.88923670 Eh
Potential Energy -2039.31069429 Eh
Kinetic Energy 976.12331264 Eh
Virial Ratio 2.08919372

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.89342 17.59134 -0.30208
y 111.00130 -111.45755 -0.45625
z 87.21007 -85.40175 1.80833
μ [Debye] 4.80222

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1063.18738165 Eh
Dispersion correction -0.06102386 Eh
Final Single Point Energy -1063.26870282 Eh
Nuclear Repulsion 1698.66820252 Eh

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