GENERAL INFO

Title: /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_2 pd-ch-idpptsh-irc-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492491
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Single point
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
Pd1 O5 1.982968
Pd1 O3 2.157262
Pd1 O2 2.032800
O2 C8 1.267965
O3 C8 1.252095
O4 C6 1.231142
O5 C6 1.283641
C6 H7 1.110448
C8 H9 1.107148
C10 C13 1.393083
C10 H18 1.091959
C10 C11 1.394887
C11 H19 1.091271
C11 C12 1.404508
C12 H16 1.092213
C12 C15 1.404724
C13 H20 1.092491
C13 C14 1.396764
C14 C15 1.391609
C14 H21 1.092431
C15 H17 1.092425

Total SCF energy

Value Units
Total Energy -737.31947949 Eh
Nuclear Repulsion 954.14383640 Eh
Electronic Energy -1691.46331589 Eh
One Electron Energy -2954.57586330 Eh
Two Electron Energy 1263.11254741 Eh
Potential Energy -1389.60925233 Eh
Kinetic Energy 652.28977285 Eh
Virial Ratio 2.13035573

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.91594 -8.36155 0.55439
y -2.20614 2.16079 -0.04535
z -58.59732 57.83903 -0.75828
μ [Debye] 2.39037

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31947949 Eh
Dispersion correction -0.02431023 Eh
Final Single Point Energy -737.34378972 Eh
Nuclear Repulsion 954.1438364 Eh

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