GENERAL INFO

Title: /case_studies/ir_borylation/meta_CH RCT_meta-CH_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472842
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 C2 1.359065
N1 C6 1.331498
N1 Ir19 2.279200
C2 C3 1.428510
C2 C10 1.449547
C3 C4 1.431112
C3 C9 1.439900
C4 C83 1.507107
C4 C5 1.408282
C5 C8 1.507822
C5 C6 1.411983
C6 H7 1.097374
C8 H97 1.109303
C8 H96 1.109675
C8 H98 1.106321
C9 C16 1.374679
C9 H85 1.095065
C10 C15 1.429586
C10 N11 1.360406
N11 Ir19 2.277886
N11 C12 1.332644
C12 H18 1.097376
C12 C13 1.411801
C13 C17 1.507666
C13 C14 1.408137
C14 C84 1.507091
C14 C15 1.431625
C15 C16 1.440219
C16 H86 1.095115
C17 H89 1.109797
C17 H87 1.109425
C17 H88 1.106481
Ir19 B41 2.034226
Ir19 B20 2.002000
Ir19 B62 2.025495
B20 O32 1.400584
B20 O21 1.405693
O21 C22 1.448622
C22 C23 1.529495
C22 C27 1.537783
C22 C31 1.580048
C23 H24 1.104883
C23 H25 1.108098
C23 H26 1.108293
C27 H28 1.107252
C27 H29 1.107878
C27 H30 1.107345
C31 O32 1.451782
C31 C33 1.537039
C31 C37 1.529433
C33 H35 1.107273
C33 H36 1.107831
C33 H34 1.104423
C37 H40 1.108161
C37 H38 1.105119
C37 H39 1.108277
B41 O53 1.410104
B41 O42 1.412322
O42 C43 1.447903
C43 C44 1.529390
C43 C48 1.538866
C43 C52 1.579393
C44 H45 1.105099
C44 H47 1.108207
C44 H46 1.108281
C48 H50 1.107993
C48 H51 1.106244
C48 H49 1.107295
C52 O53 1.449073
C52 C58 1.536940
C52 C54 1.530289
C54 H57 1.108290
C54 H56 1.108306
C54 H55 1.104951
C58 H59 1.105776
C58 H61 1.108265
C58 H60 1.107287
B62 O63 1.414590
B62 O74 1.408939
O63 C64 1.452356
C64 C69 1.529092
C64 C73 1.576733
C64 C65 1.537694
C65 H67 1.107939
C65 H68 1.107333
C65 H66 1.106035
C69 H70 1.108322
C69 H72 1.105233
C69 H71 1.108319
C73 C75 1.529761
C73 O74 1.446387
C73 C79 1.538497
C75 H76 1.108273
C75 H77 1.108163
C75 H78 1.105201
C79 H82 1.107313
C79 H80 1.107077
C79 H81 1.107323
C83 H95 1.110796
C83 H94 1.102270
C83 H93 1.107543
C84 H91 1.108798
C84 H90 1.101872
C84 H92 1.109895
Cl99 C100 1.757917
C100 C105 1.405989
C100 C101 1.399917
C101 H106 1.096052
C101 C102 1.407153
C102 C103 1.400150
C102 H107 1.097895
C103 H110 1.096616
C103 C104 1.407679
C104 H109 1.094927
C104 C105 1.408975
C105 H108 1.093893

Solvation input

CPCM Dielectric -0.03235358Eh

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 -2755.70790295 Eh
Nuclear Repulsion 8952.61012384 Eh
Electronic Energy -11708.31802679 Eh
One Electron Energy -21651.73228114 Eh
Two Electron Energy 9943.41425436 Eh
Potential Energy -5421.75979592 Eh
Kinetic Energy 2666.05189297 Eh
Virial Ratio 2.03362876

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.79692 -3.89536 0.90156
y -25.19120 22.81444 -2.37676
z -31.92806 34.09755 2.16949
μ [Debye] 8.49451

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.70790295 Eh
Dispersion correction -0.44522155 Eh
Final Single Point Energy -2756.16385431 Eh
CPCM Dielectric -0.03235358 Eh
Nuclear Repulsion 8952.61012384 Eh
Zero point vibrational energy 0.8996598 Eh
Total enthalpy -2755.18425689 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.1370015 Eh
Rotational entropy 0.02219482 Eh
Translational entropy 0.02655221 Eh
Final entropy 0.18574854 Eh
Final Gibbs free energy -2755.37000543 Eh

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