GENERAL INFO

Title: /case_studies/ru_c_h_activation/DHS_TS_H Ru-CH_dhs_reoptTS_SP_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472833
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C22H24N2O2Ru
Calculation type: Single point
Method: DFT ( PBE0 )
Calculation type: Single point
Method: DFT ( PBE0 )

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Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
Ru1 C5 2.128915
Ru1 C2 2.173367
Ru1 C7 2.146172
Ru1 C6 2.182612
Ru1 C23 2.127443
Ru1 C3 2.256916
Ru1 O14 2.062389
Ru1 C4 2.216264
C2 C3 1.426052
C2 H8 1.092879
C2 C6 1.414732
C3 H9 1.091552
C3 C4 1.400816
C4 C5 1.429444
C4 H10 1.092528
C5 C7 1.419240
C5 H11 1.091639
C6 H12 1.091014
C6 C7 1.417660
C7 H13 1.091979
O14 C15 1.252965
C15 C29 1.491104
C15 N16 1.334068
N16 H18 1.014858
N16 C17 1.405190
C17 C19 1.398505
C17 C23 1.416272
C19 H25 1.093504
C19 C20 1.389076
C20 H26 1.092382
C20 C21 1.396730
C21 C22 1.387962
C21 H27 1.091856
C22 H28 1.093260
C22 C23 1.415395
H24 O33 1.168772
C29 H30 1.101260
C29 H31 1.096892
C29 H32 1.098972
O33 C34 1.287801
C34 C35 1.481590
C34 N39 1.311060
C35 H36 1.101077
C35 H38 1.096557
C35 H37 1.100324
N39 C40 1.431157
N39 H41 1.018777
C40 C43 1.395682
C40 C42 1.396263
C42 H47 1.091883
C42 C46 1.391850
C43 C44 1.392859
C43 H48 1.093171
C44 H49 1.092357
C44 C45 1.395135
C45 H50 1.092183
C45 C46 1.394980
C46 H51 1.091636

Total SCF energy

Value Units
Total Energy -1205.07721931 Eh
Nuclear Repulsion 2888.32794436 Eh
Electronic Energy -4093.40516367 Eh
One Electron Energy -7369.20036551 Eh
Two Electron Energy 3275.79520184 Eh
Potential Energy -2338.14069562 Eh
Kinetic Energy 1133.06347631 Eh
Virial Ratio 2.06355667

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -28.21994 27.12249 -1.09745
y 39.89102 -38.76582 1.12519
z -103.89474 103.94218 0.04743
μ [Debye] 3.99693

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1205.07721931 Eh
Dispersion correction -0.07422167 Eh
Final Single Point Energy -1205.15144099 Eh
Nuclear Repulsion 2888.32794436 Eh
Zero point vibrational energy 0.41638626 Eh
Total enthalpy -1204.70330678 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0489992 Eh
Rotational entropy 0.01879456 Eh
Translational entropy 0.02375785 Eh
Final entropy 0.0915516 Eh
Final Gibbs free energy -1204.79485839 Eh

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
Ru1 C5 2.128915
Ru1 C2 2.173367
Ru1 C7 2.146172
Ru1 C6 2.182612
Ru1 C23 2.127443
Ru1 C3 2.256916
Ru1 O14 2.062389
Ru1 C4 2.216264
C2 C3 1.426052
C2 H8 1.092879
C2 C6 1.414732
C3 H9 1.091552
C3 C4 1.400816
C4 C5 1.429444
C4 H10 1.092528
C5 C7 1.419240
C5 H11 1.091639
C6 H12 1.091014
C6 C7 1.417660
C7 H13 1.091979
O14 C15 1.252965
C15 C29 1.491104
C15 N16 1.334068
N16 H18 1.014858
N16 C17 1.405190
C17 C19 1.398505
C17 C23 1.416272
C19 H25 1.093504
C19 C20 1.389076
C20 H26 1.092382
C20 C21 1.396730
C21 C22 1.387962
C21 H27 1.091856
C22 H28 1.093260
C22 C23 1.415395
H24 O33 1.168772
C29 H30 1.101260
C29 H31 1.096892
C29 H32 1.098972
O33 C34 1.287801
C34 C35 1.481590
C34 N39 1.311060
C35 H36 1.101077
C35 H38 1.096557
C35 H37 1.100324
N39 C40 1.431157
N39 H41 1.018777
C40 C43 1.395682
C40 C42 1.396263
C42 H47 1.091883
C42 C46 1.391850
C43 C44 1.392859
C43 H48 1.093171
C44 H49 1.092357
C44 C45 1.395135
C45 H50 1.092183
C45 C46 1.394980
C46 H51 1.091636

Solvation input

CPCM Dielectric -0.23550048Eh

Parameters:
Epsilon 10.1250
Refrac 1.4448
Epsilon function type CPCM

Radii (Å):
Ru 2.0700
C 1.8500
H 1.2000
O 2.1140
N 1.8900

Total SCF energy

Value Units
Total Energy -1206.51496525 Eh
Nuclear Repulsion 2888.32794436 Eh
Electronic Energy -4094.84290961 Eh
One Electron Energy -7371.05447996 Eh
Two Electron Energy 3276.21157035 Eh
Potential Energy -2346.17148407 Eh
Kinetic Energy 1139.65651882 Eh
Virial Ratio 2.05866544

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -28.21994 26.65049 -1.56945
y 39.89102 -38.23209 1.65893
z -103.89474 104.62815 0.73340
μ [Debye] 6.09665

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1206.51496525 Eh
Dispersion correction -0.07103854 Eh
Final Single Point Energy -1206.58600379 Eh
CPCM Dielectric -0.23550048 Eh
Nuclear Repulsion 2888.32794436 Eh

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