GENERAL INFO

Title: /case_studies/ir_borylation/para_CH RCT_para-CH_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472849
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 1.332222
N1 C2 1.359521
N1 Ir19 2.281201
C2 C3 1.429852
C2 C10 1.449434
C3 C9 1.440299
C3 C4 1.431863
C4 C83 1.507260
C4 C5 1.409187
C5 C6 1.412040
C5 C8 1.507900
C6 H7 1.097377
C8 H97 1.109372
C8 H98 1.106292
C8 H96 1.109616
C9 C16 1.374040
C9 H85 1.095019
C10 C15 1.427777
C10 N11 1.362125
N11 C12 1.332671
N11 Ir19 2.274347
C12 C13 1.412441
C12 H18 1.097109
C13 C17 1.507482
C13 C14 1.407071
C14 C15 1.431804
C14 C84 1.506246
C15 C16 1.439665
C16 H86 1.094824
C17 H89 1.109679
C17 H88 1.106360
C17 H87 1.109380
Ir19 B20 2.002380
Ir19 B41 2.033373
Ir19 B62 2.024357
B20 O32 1.401351
B20 O21 1.406840
O21 C22 1.448653
C22 C23 1.529661
C22 C27 1.538028
C22 C31 1.580818
C23 H25 1.108022
C23 H24 1.104897
C23 H26 1.108348
C27 H28 1.107278
C27 H29 1.107914
C27 H30 1.107107
C31 O32 1.451066
C31 C37 1.529595
C31 C33 1.536882
C33 H35 1.107303
C33 H34 1.104461
C33 H36 1.107820
C37 H40 1.108180
C37 H38 1.105006
C37 H39 1.108298
B41 O53 1.409497
B41 O42 1.411660
O42 C43 1.447840
C43 C44 1.529469
C43 C52 1.581245
C43 C48 1.538970
C44 H45 1.105247
C44 H46 1.108330
C44 H47 1.108242
C48 H49 1.107234
C48 H50 1.107900
C48 H51 1.106006
C52 C54 1.531112
C52 C58 1.537272
C52 O53 1.447720
C54 H57 1.108281
C54 H56 1.108285
C54 H55 1.104817
C58 H60 1.107193
C58 H61 1.108150
C58 H59 1.105473
B62 O63 1.414326
B62 O74 1.408594
O63 C64 1.451306
C64 C69 1.528904
C64 C65 1.537704
C64 C73 1.576486
C65 H68 1.107297
C65 H67 1.107877
C65 H66 1.106276
C69 H71 1.108353
C69 H70 1.108327
C69 H72 1.105286
C73 C79 1.538600
C73 O74 1.447107
C73 C75 1.529472
C75 H78 1.105271
C75 H77 1.108142
C75 H76 1.108185
C79 H81 1.107175
C79 H82 1.107251
C79 H80 1.106834
C83 H95 1.109662
C83 H94 1.101772
C83 H93 1.108971
C84 H92 1.110227
C84 H90 1.101984
C84 H91 1.107710
Cl99 C100 1.758169
C100 C105 1.399382
C100 C101 1.406965
C101 H106 1.096259
C101 C102 1.399204
C102 C103 1.408482
C102 H107 1.096955
C103 H110 1.093420
C103 C104 1.408045
C104 H109 1.094975
C104 C105 1.407434
C105 H108 1.095702

Solvation input

CPCM Dielectric -0.03156277Eh

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 -2755.70760956 Eh
Nuclear Repulsion 8913.89823177 Eh
Electronic Energy -11669.60584133 Eh
One Electron Energy -21573.89046546 Eh
Two Electron Energy 9904.28462413 Eh
Potential Energy -5421.76522897 Eh
Kinetic Energy 2666.05761941 Eh
Virial Ratio 2.03362643

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -30.16779 31.48953 1.32174
y -13.92815 11.18357 -2.74459
z -11.14281 11.34957 0.20676
μ [Debye] 7.76081

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.70760956 Eh
Dispersion correction -0.44450793 Eh
Final Single Point Energy -2756.16320259 Eh
CPCM Dielectric -0.03156277 Eh
Nuclear Repulsion 8913.89823177 Eh
Zero point vibrational energy 0.89959045 Eh
Total enthalpy -2755.18364043 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.13727859 Eh
Rotational entropy 0.02222977 Eh
Translational entropy 0.02655221 Eh
Final entropy 0.18606056 Eh
Final Gibbs free energy -2755.36970099 Eh

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