GENERAL INFO

Title: /case_studies/ru_c_h_activation/minima Ru-CH_product_SP_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472829
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C22H24N2O2Ru
Calculation type: Single point
Method: DFT ( PBE0 )
Calculation type: Geometry optimization Minimum
Method:

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 C6 2.171665
Ru1 C23 2.039438
Ru1 C5 2.137492
Ru1 C7 2.175821
Ru1 O14 2.090587
Ru1 C3 2.259320
Ru1 C2 2.302222
Ru1 C4 2.118984
C2 C3 1.394276
C2 H8 1.091382
C2 C6 1.428343
C3 C4 1.433792
C3 H9 1.092261
C4 H10 1.091991
C4 C5 1.420530
C5 H11 1.091809
C5 C7 1.417303
C6 H12 1.093178
C6 C7 1.416538
C7 H13 1.091049
O14 C15 1.266018
C15 N16 1.322680
C15 C29 1.487797
N16 H18 1.015325
N16 C17 1.415717
C17 C19 1.401854
C17 C23 1.409983
C19 H25 1.094269
C19 C20 1.387682
C20 H26 1.091771
C20 C21 1.394622
C21 C22 1.393517
C21 H27 1.092376
C22 H28 1.092957
C22 C23 1.408201
H24 O33 0.993351
C29 H32 1.099280
C29 H30 1.100991
C29 H31 1.096725
O33 C34 1.307056
C34 N39 1.302224
C34 C35 1.473344
C35 H38 1.096094
C35 H37 1.102347
C35 H36 1.098874
N39 H41 1.020359
N39 C40 1.435115
C40 C43 1.397916
C40 C42 1.395058
C42 C46 1.392147
C42 H47 1.092061
C43 H48 1.093482
C43 C44 1.394064
C44 C45 1.394984
C44 H49 1.092159
C45 H50 1.092420
C45 C46 1.396463
C46 H51 1.092345

Solvation input

CPCM Dielectric -0.23942294Eh

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 -1206.52659440 Eh
Nuclear Repulsion 2875.00286183 Eh
Electronic Energy -4081.52945623 Eh
One Electron Energy -7343.99463934 Eh
Two Electron Energy 3262.46518311 Eh
Potential Energy -2346.20682024 Eh
Kinetic Energy 1139.68022584 Eh
Virial Ratio 2.05865362

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -12.85910 12.97388 0.11478
y 36.63786 -34.61906 2.01880
z -105.77729 105.03585 -0.74144
μ [Debye] 5.47429

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1206.5265944 Eh
Dispersion correction -0.06995424 Eh
Final Single Point Energy -1206.59654864 Eh
CPCM Dielectric -0.23942294 Eh
Nuclear Repulsion 2875.00286183 Eh

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity
Charge

Bond distances

Atom1 Atom2 Distance

IR spectrum / Vibrational frequencies

Selected frequency :

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