GENERAL INFO

Title: /main_benchmark/double_ended_runs/NEB_TS reaction-28-nebts
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472463
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C12H20IN2OPPd
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 1.391048
C1 H11 1.092930
C1 C6 1.399639
C2 C3 1.403699
C2 H12 1.093604
C3 N17 1.372665
C3 C4 1.413886
C4 C5 1.403105
C4 Pd7 2.117172
C5 C6 1.394482
C5 H9 1.093900
C6 H10 1.092089
Pd7 I29 2.668473
Pd7 N20 2.134682
Pd7 P13 2.279267
C8 N20 1.332096
C8 C19 1.518868
C8 H28 1.099082
P13 C16 1.824750
P13 C15 1.825908
P13 C14 1.823994
C14 H34 1.099458
C14 H33 1.099658
C14 H35 1.100852
C15 H30 1.098834
C15 H31 1.100710
C15 H32 1.098765
C16 H36 1.100893
C16 H38 1.099533
C16 H37 1.098833
N17 C19 1.447542
N17 H18 1.009297
C19 H27 1.103291
C19 H26 1.104602
N20 O21 1.371950
O21 C22 1.409696
C22 H23 1.102379
C22 H25 1.101866
C22 H24 1.097786

Total SCF energy

Value Units
Total Energy -1419.51760111 Eh
Nuclear Repulsion 2094.75133167 Eh
Electronic Energy -3514.26893277 Eh
One Electron Energy -6274.11040825 Eh
Two Electron Energy 2759.84147548 Eh
Potential Energy -2567.22951967 Eh
Kinetic Energy 1147.71191857 Eh
Virial Ratio 2.23682396

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 160.19546 -157.94489 2.25057
y 137.01957 -135.76135 1.25822
z -27.50273 27.72956 0.22683
μ [Debye] 6.57910

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1419.51760111 Eh
Dispersion correction -0.05576845 Eh
Final Single Point Energy -1419.57932658 Eh
Nuclear Repulsion 2094.75133167 Eh

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