GENERAL INFO

Title: /main_benchmark/dataset_preparation/irc_run reaction-28-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472370
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 1.390990
C1 H11 1.092926
C1 C6 1.399725
C2 C3 1.403730
C2 H12 1.093593
C3 N17 1.372505
C3 C4 1.413886
C4 C5 1.403201
C4 Pd7 2.117366
C5 C6 1.394432
C5 H9 1.093911
C6 H10 1.092078
Pd7 I29 2.668432
Pd7 N20 2.133542
Pd7 P13 2.280381
C8 N20 1.332471
C8 C19 1.519011
C8 H28 1.099102
P13 C16 1.824766
P13 C15 1.826022
P13 C14 1.824003
C14 H34 1.099472
C14 H33 1.099670
C14 H35 1.100849
C15 H30 1.098786
C15 H31 1.100725
C15 H32 1.098783
C16 H36 1.100884
C16 H38 1.099534
C16 H37 1.098740
N17 C19 1.447407
N17 H18 1.009284
C19 H27 1.103255
C19 H26 1.104617
N20 O21 1.372079
O21 C22 1.409657
C22 H23 1.102381
C22 H25 1.101894
C22 H24 1.097791

Total SCF energy

Value Units
Total Energy -1419.52354280 Eh
Nuclear Repulsion 2096.30214351 Eh
Electronic Energy -3515.82568630 Eh
One Electron Energy -6277.17346420 Eh
Two Electron Energy 2761.34777790 Eh
Potential Energy -2567.27271951 Eh
Kinetic Energy 1147.74917671 Eh
Virial Ratio 2.23678899

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 160.60165 -158.33980 2.26185
y 136.63445 -135.37927 1.25518
z -28.30777 28.52018 0.21241
μ [Debye] 6.59720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1419.5235428 Eh
Dispersion correction -0.05578955 Eh
Final Single Point Energy -1419.57933234 Eh
Nuclear Repulsion 2096.30214351 Eh

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