GENERAL INFO

Title: /main_benchmark/dataset_preparation/irc_run reaction-27-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472369
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C15H17BrO3PPd
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 -1

Bond distances

Atom1 Atom2 Distance
C1 H24 1.094219
C1 C2 1.396866
C1 C6 1.392740
C2 C3 1.400901
C2 H18 1.094753
C3 C4 1.405821
C3 Pd7 2.002116
C4 C5 1.399764
C4 C8 1.500036
C5 H22 1.095252
C5 C6 1.394250
C6 H23 1.093608
Pd7 P16 2.243330
Pd7 Br30 2.577373
Pd7 C11 2.183841
C8 C9 1.539525
C8 H26 1.101051
C8 H27 1.098474
C9 C10 1.505688
C9 H28 1.102480
C9 H29 1.104039
C10 C15 1.394405
C10 C11 1.419594
C11 H25 1.315350
C11 C12 1.407973
C12 H36 1.094565
C12 C13 1.395858
C13 H38 1.093638
C13 C14 1.391955
C14 H37 1.094297
C14 C15 1.397047
C15 H21 1.094519
P16 H19 1.422506
P16 H20 1.419687
P16 H17 1.415681
H25 O31 1.320240
O31 C32 1.288146
C32 O33 1.217368
C32 O34 1.368295
O34 H35 0.975347

Total SCF energy

Value Units
Total Energy -3848.68064477 Eh
Nuclear Repulsion 2664.22870396 Eh
Electronic Energy -6512.90934873 Eh
One Electron Energy -10711.72820780 Eh
Two Electron Energy 4198.81885907 Eh
Potential Energy -7606.10663414 Eh
Kinetic Energy 3757.42598938 Eh
Virial Ratio 2.02428648

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x 67.87874 -66.08724 1.79149
y 45.77001 -48.41289 -2.64289
z 22.15473 -24.02733 -1.87260
μ [Debye] 9.40840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3848.68064477 Eh
Dispersion correction -0.06015054 Eh
Final Single Point Energy -3848.74079531 Eh
Nuclear Repulsion 2664.22870396 Eh

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