GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS reaction-13-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472448
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C13H19NO7Pd
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 Pd19 1.892301
C1 C6 1.411518
C1 C2 1.420972
C2 C3 1.413373
C2 C11 1.506102
C3 H7 1.092842
C3 C4 1.381923
C4 C5 1.408121
C4 H8 1.091765
C5 C6 1.384776
C5 H9 1.093314
C6 H10 1.092555
C11 O12 1.211663
C11 N13 1.375028
N13 O14 1.365906
N13 H34 1.023156
O14 C15 1.411670
C15 H18 1.101258
C15 H17 1.098252
C15 H16 1.103910
Pd19 O26 2.222948
Pd19 O25 2.168164
O20 C21 1.408518
O20 H35 1.048853
C21 H23 1.103071
C21 H24 1.099458
C21 H22 1.101323
O25 C36 1.275486
O26 C27 1.227627
C27 O28 1.302124
C27 C29 1.496908
O28 H33 1.016434
C29 H32 1.094971
C29 H30 1.100220
C29 H31 1.099278
C36 C38 1.506641
C36 O37 1.242081
C38 H39 1.099985
C38 H41 1.095698
C38 H40 1.100199

Total SCF energy

Value Units
Total Energy -1213.99067488 Eh
Nuclear Repulsion 2226.14820564 Eh
Electronic Energy -3440.13888052 Eh
One Electron Energy -6141.64924481 Eh
Two Electron Energy 2701.51036429 Eh
Potential Energy -2339.02430095 Eh
Kinetic Energy 1125.03362607 Eh
Virial Ratio 2.07907057

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.62516 -22.95806 -1.33290
y -11.51313 10.58234 -0.93079
z 33.77056 -33.67812 0.09245
μ [Debye] 4.13894

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1213.99067488 Eh
Dispersion correction -0.04702248 Eh
Final Single Point Energy -1214.04205192 Eh
Nuclear Repulsion 2226.14820564 Eh

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