GENERAL INFO

Title: /case_studies/ir_borylation/para_CH PROD_para-CH_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472850
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C40H57B3ClIrN2O6
Calculation type: Geometry optimization Minimum
Method: DFT ( B97-D3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C6 1.334469
N1 C2 1.364983
N1 Ir19 2.204215
C2 C3 1.428850
C2 C10 1.446166
C3 C9 1.440501
C3 C4 1.431153
C4 C83 1.506229
C4 C5 1.407398
C5 C6 1.410123
C5 C8 1.507509
C6 H7 1.095931
C8 H97 1.109214
C8 H98 1.105936
C8 H96 1.109579
C9 H85 1.094644
C9 C16 1.373915
C10 N11 1.356985
C10 C15 1.429962
N11 C12 1.330380
N11 Ir19 2.289336
C12 H18 1.096349
C12 C13 1.412226
C13 C17 1.507603
C13 C14 1.409339
C14 C84 1.507212
C14 C15 1.431497
C15 C16 1.439729
C16 H86 1.094894
C17 H88 1.106122
C17 H87 1.109630
C17 H89 1.109373
Ir19 B62 2.041932
Ir19 C103 2.147500
Ir19 H110 1.609971
Ir19 B20 2.194211
Ir19 B41 2.128099
B20 O32 1.388112
B20 O21 1.388819
O21 C22 1.457077
C22 C27 1.535740
C22 C31 1.590233
C22 C23 1.529506
C23 H24 1.104070
C23 H25 1.107622
C23 H26 1.107690
C27 H29 1.107227
C27 H30 1.104309
C27 H28 1.106664
C31 C37 1.531044
C31 O32 1.454067
C31 C33 1.534836
C33 H36 1.107435
C33 H34 1.105119
C33 H35 1.106521
C37 H39 1.107651
C37 H40 1.107553
C37 H38 1.104395
B41 O42 1.398615
B41 O53 1.400860
O42 C43 1.451244
C43 C52 1.582498
C43 C44 1.529609
C43 C48 1.535571
C44 H47 1.107892
C44 H45 1.104671
C44 H46 1.107946
C48 H49 1.106750
C48 H51 1.104354
C48 H50 1.107236
C52 C58 1.537008
C52 O53 1.453384
C52 C54 1.528499
C54 H57 1.107899
C54 H56 1.108047
C54 H55 1.104726
C58 H59 1.106691
C58 H61 1.107657
C58 H60 1.106830
B62 O74 1.397768
B62 O63 1.403029
O63 C64 1.451873
C64 C73 1.577936
C64 C69 1.529359
C64 C65 1.536667
C65 H68 1.107163
C65 H66 1.106825
C65 H67 1.107880
C69 H70 1.108308
C69 H71 1.108054
C69 H72 1.104942
C73 C75 1.528737
C73 O74 1.452548
C73 C79 1.537506
C75 H77 1.108034
C75 H78 1.104923
C75 H76 1.108087
C79 H81 1.107562
C79 H82 1.107129
C79 H80 1.106137
C83 H94 1.101529
C83 H93 1.109605
C83 H95 1.108834
C84 H91 1.108802
C84 H90 1.101741
C84 H92 1.109594
Cl99 C100 1.766032
C100 C105 1.400823
C100 C101 1.401709
C101 C102 1.405882
C101 H106 1.097865
C102 H107 1.097573
C102 C103 1.419113
C103 C104 1.416244
C104 C105 1.406752
C104 H109 1.097641
C105 H108 1.097949

Solvation input

CPCM Dielectric -0.03454789Eh

Parameters:
Epsilon 7.2500
Refrac 1.4070
Epsilon function type CPCM

Radii (Å):
N 1.8600
C 2.0400
H 1.3200
Ir 2.4000
B 2.3040
O 1.8240
Cl 2.1000

Total SCF energy

Value Units
Total Energy -2755.67382351 Eh
Nuclear Repulsion 8805.67595974 Eh
Electronic Energy -11561.34978325 Eh
One Electron Energy -21356.02557026 Eh
Two Electron Energy 9794.67578701 Eh
Potential Energy -5420.77754860 Eh
Kinetic Energy 2665.10372508 Eh
Virial Ratio 2.03398370

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -94.91068 91.76142 -3.14925
y -60.29596 56.18687 -4.10908
z -56.65084 56.48297 -0.16787
μ [Debye] 13.16606

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.67382351 Eh
Dispersion correction -0.44095624 Eh
Final Single Point Energy -2756.13174012 Eh
CPCM Dielectric -0.03454789 Eh
Nuclear Repulsion 8805.67595974 Eh
Zero point vibrational energy 0.89816419 Eh
Total enthalpy -2755.15435452 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.13464157 Eh
Rotational entropy 0.02230186 Eh
Translational entropy 0.02655221 Eh
Final entropy 0.18349564 Eh
Final Gibbs free energy -2755.33785015 Eh

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