GENERAL INFO

Title: /main_benchmark/dataset_preparation/irc_run reaction-13-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472355
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 1.891139
C1 C6 1.411017
C1 C2 1.420832
C2 C3 1.413744
C2 C11 1.506548
C3 H7 1.092843
C3 C4 1.381794
C4 H8 1.091760
C4 C5 1.408197
C5 H9 1.093313
C5 C6 1.384814
C6 H10 1.092548
C11 O12 1.211698
C11 N13 1.374506
N13 O14 1.365900
N13 H34 1.023269
O14 C15 1.411638
C15 H18 1.101246
C15 H17 1.098267
C15 H16 1.103915
Pd19 O26 2.222006
Pd19 O25 2.165655
O20 C21 1.408186
O20 H35 1.046795
C21 H23 1.103194
C21 H24 1.099459
C21 H22 1.101339
O25 C36 1.275993
O26 C27 1.227674
C27 O28 1.302092
C27 C29 1.496875
O28 H33 1.016504
C29 H32 1.094934
C29 H30 1.099826
C29 H31 1.099708
C36 O37 1.241594
C36 C38 1.506732
C38 H41 1.095703
C38 H39 1.100152
C38 H40 1.100023

Total SCF energy

Value Units
Total Energy -1213.99507346 Eh
Nuclear Repulsion 2220.39248057 Eh
Electronic Energy -3434.38755403 Eh
One Electron Energy -6130.06772123 Eh
Two Electron Energy 2695.68016720 Eh
Potential Energy -2338.97126270 Eh
Kinetic Energy 1124.97618924 Eh
Virial Ratio 2.07912957

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.94054 -23.26168 -1.32115
y -11.06868 10.13859 -0.93009
z 33.84940 -33.74504 0.10436
μ [Debye] 4.11534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1213.99507346 Eh
Dispersion correction -0.04698475 Eh
Final Single Point Energy -1214.04205821 Eh
Nuclear Repulsion 2220.39248057 Eh

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