GENERAL INFO

Title: /main_benchmark/unassigned_rxns_analysis/QCI_HEV/reaction_29 reaction-29-qci-irc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472922
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C8H14Cl2N2Ru
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
C1 Ru8 2.008643
C1 N5 1.340323
C1 N2 1.335142
N2 C3 1.456680
N2 C6 1.438584
C3 H14 1.105194
C3 H15 1.099720
C3 C4 1.527308
C4 H17 1.100129
C4 N5 1.454238
C4 H16 1.105983
N5 C7 1.437572
C6 H19 1.099134
C6 H20 1.098852
C6 H18 1.103542
C7 H23 1.101277
C7 H21 1.099734
C7 H22 1.104248
Ru8 C12 1.802151
Ru8 C10 2.356486
Ru8 Cl13 2.387489
Ru8 C9 2.167128
Ru8 Cl11 2.373913
C9 H26 1.081175
C9 C10 1.241250
C10 H27 1.077413
C12 H24 1.105548
C12 H25 1.104980

Total SCF energy

Value Units
Total Energy -1436.62974091 Eh
Nuclear Repulsion 1234.71320219 Eh
Electronic Energy -2671.34294310 Eh
One Electron Energy -4465.27515884 Eh
Two Electron Energy 1793.93221574 Eh
Potential Energy -2806.01654850 Eh
Kinetic Energy 1369.38680759 Eh
Virial Ratio 2.04910441

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.56331 5.47548 -0.08782
y 9.98930 -9.74067 0.24863
z -63.10298 61.46106 -1.64192
μ [Debye] 4.22691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1436.62974091 Eh
Dispersion correction -0.03482027 Eh
Final Single Point Energy -1436.66456118 Eh
Nuclear Repulsion 1234.71320219 Eh

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