GENERAL INFO

Title: /case_studies/ir_borylation/para_CH PROD_para-CH_preopt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472848
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 1.335159
N1 C2 1.363912
N1 Ir19 2.179126
C2 C10 1.445443
C2 C3 1.429573
C3 C4 1.430415
C3 C9 1.440031
C4 C5 1.408467
C4 C83 1.506339
C5 C6 1.408595
C5 C8 1.507829
C6 H7 1.095066
C8 H98 1.106271
C8 H97 1.109214
C8 H96 1.109644
C9 H85 1.094692
C9 C16 1.373781
C10 N11 1.360651
C10 C15 1.430368
N11 C12 1.332557
N11 Ir19 2.303929
C12 H18 1.095618
C12 C13 1.412418
C13 C17 1.507802
C13 C14 1.408885
C14 C15 1.431023
C14 C84 1.507020
C15 C16 1.439639
C16 H86 1.094888
C17 H88 1.106164
C17 H87 1.109690
C17 H89 1.109384
Ir19 H110 1.600610
Ir19 C103 2.181394
Ir19 B62 2.047728
Ir19 B20 2.155408
Ir19 B41 2.098273
B20 O32 1.396663
B20 O21 1.400300
O21 C22 1.451517
C22 C23 1.528467
C22 C27 1.538240
C22 C31 1.574459
C23 H26 1.108209
C23 H24 1.104521
C23 H25 1.108186
C27 H29 1.107349
C27 H28 1.107198
C27 H30 1.107023
C31 C33 1.536176
C31 C37 1.528182
C31 O32 1.458751
C33 H35 1.106911
C33 H34 1.105747
C33 H36 1.106239
C37 H40 1.108228
C37 H39 1.108194
C37 H38 1.104932
B41 O53 1.395828
B41 O42 1.391904
O42 C43 1.455357
C43 C52 1.579588
C43 C44 1.528765
C43 C48 1.535587
C44 H46 1.107974
C44 H45 1.104890
C44 H47 1.108031
C48 H50 1.107685
C48 H51 1.103945
C48 H49 1.107098
C52 O53 1.452092
C52 C58 1.537150
C52 C54 1.528734
C54 H57 1.107938
C54 H56 1.108192
C54 H55 1.104733
C58 H60 1.106989
C58 H61 1.107917
C58 H59 1.107188
B62 O63 1.403592
B62 O74 1.399955
O63 C64 1.453004
C64 C73 1.576777
C64 C69 1.528609
C64 C65 1.537038
C65 H68 1.107024
C65 H67 1.107363
C65 H66 1.106906
C69 H71 1.108176
C69 H70 1.108041
C69 H72 1.105408
C73 O74 1.452203
C73 C75 1.529063
C73 C79 1.537425
C75 H76 1.108117
C75 H78 1.104840
C75 H77 1.108106
C79 H82 1.106961
C79 H81 1.107023
C79 H80 1.105803
C83 H95 1.109879
C83 H94 1.101765
C83 H93 1.108652
C84 H91 1.109035
C84 H90 1.101822
C84 H92 1.109597
Cl99 C100 1.766265
C100 C105 1.401001
C100 C101 1.402378
C101 H106 1.097913
C101 C102 1.405120
C102 H107 1.098917
C102 C103 1.417037
C103 C104 1.414803
C104 C105 1.407491
C104 H109 1.099087
C105 H108 1.098046

Solvation input

CPCM Dielectric -0.03265441Eh

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 -2755.61628707 Eh
Nuclear Repulsion 8785.84914961 Eh
Electronic Energy -11541.46543668 Eh
One Electron Energy -21316.61179279 Eh
Two Electron Energy 9775.14635611 Eh
Potential Energy -5422.20403698 Eh
Kinetic Energy 2666.58774991 Eh
Virial Ratio 2.03338669

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -88.62307 86.01835 -2.60472
y -43.72385 39.81904 -3.90481
z -50.78061 50.21034 -0.57027
μ [Debye] 12.01851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.61628707 Eh
Dispersion correction -0.43667147 Eh
Final Single Point Energy -2756.11049459 Eh
CPCM Dielectric -0.03265441 Eh
Nuclear Repulsion 8785.84914961 Eh

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