GENERAL INFO

Title: /case_studies/ir_borylation/meta_CH PROD_meta-CH_preopt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472841
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C40H57B3ClIrN2O6
Calculation type: Geometry optimization Restricted
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 1.335518
N1 C2 1.364316
N1 Ir19 2.181940
C2 C3 1.429823
C2 C10 1.445508
C3 C4 1.430319
C3 C9 1.439815
C4 C83 1.506513
C4 C5 1.408181
C5 C6 1.408432
C5 C8 1.507979
C6 H7 1.094853
C8 H98 1.106197
C8 H96 1.109797
C8 H97 1.108942
C9 C16 1.373749
C9 H85 1.094657
C10 C15 1.430602
C10 N11 1.360202
N11 C12 1.332201
N11 Ir19 2.307025
C12 C13 1.412196
C12 H18 1.095461
C13 C14 1.408754
C13 C17 1.507652
C14 C15 1.430968
C14 C84 1.506832
C15 C16 1.439400
C16 H86 1.094854
C17 H88 1.106284
C17 H89 1.109624
C17 H87 1.109322
Ir19 C104 2.179204
Ir19 H109 1.600124
Ir19 B41 2.099574
Ir19 B20 2.155855
Ir19 B62 2.049254
B20 O32 1.397132
B20 O21 1.399807
O21 C22 1.450679
C22 C23 1.528182
C22 C27 1.538753
C22 C31 1.572694
C23 H26 1.108222
C23 H24 1.104385
C23 H25 1.108029
C27 H28 1.107165
C27 H29 1.107310
C27 H30 1.106902
C31 C33 1.535835
C31 O32 1.460915
C31 C37 1.528045
C33 H36 1.105852
C33 H35 1.106944
C33 H34 1.106079
C37 H40 1.108096
C37 H38 1.104965
C37 H39 1.108058
B41 O53 1.396379
B41 O42 1.391769
O42 C43 1.455371
C43 C48 1.535105
C43 C44 1.528672
C43 C52 1.578942
C44 H47 1.108021
C44 H46 1.108014
C44 H45 1.104948
C48 H51 1.103899
C48 H49 1.107012
C48 H50 1.107524
C52 C58 1.537289
C52 C54 1.528342
C52 O53 1.452380
C54 H57 1.107926
C54 H56 1.108217
C54 H55 1.104735
C58 H59 1.107004
C58 H60 1.106865
C58 H61 1.107889
B62 O63 1.404109
B62 O74 1.398694
O63 C64 1.452789
C64 C69 1.528969
C64 C73 1.577113
C64 C65 1.536460
C65 H68 1.107083
C65 H67 1.107365
C65 H66 1.106605
C69 H72 1.105213
C69 H71 1.108071
C69 H70 1.108002
C73 C75 1.529140
C73 C79 1.537373
C73 O74 1.452438
C75 H76 1.108103
C75 H78 1.104904
C75 H77 1.108086
C79 H80 1.105571
C79 H82 1.106989
C79 H81 1.106824
C83 H95 1.109869
C83 H94 1.101706
C83 H93 1.108550
C84 H90 1.101798
C84 H92 1.109124
C84 H91 1.109388
Cl99 C100 1.773147
C100 C101 1.400948
C100 C105 1.403845
C101 H106 1.096651
C101 C102 1.405499
C102 H107 1.100272
C102 C103 1.404169
C103 C104 1.417735
C103 H110 1.098561
C104 C105 1.414155
C105 H108 1.097058

Solvation input

CPCM Dielectric -0.03263230Eh

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

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -2755.61914647 Eh
Nuclear Repulsion 8843.49096539 Eh
Electronic Energy -11599.11011187 Eh
One Electron Energy -21432.35905250 Eh
Two Electron Energy 9833.24894063 Eh
Potential Energy -5422.28043460 Eh
Kinetic Energy 2666.66128813 Eh
Virial Ratio 2.03335926

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.70015 -14.07334 0.62681
y -70.59243 67.02688 -3.56555
z -83.47870 82.19815 -1.28056
μ [Debye] 9.76058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.61914647 Eh
Dispersion correction -0.43774735 Eh
Final Single Point Energy -2756.11248463 Eh
CPCM Dielectric -0.0326323 Eh
Nuclear Repulsion 8843.49096539 Eh

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