GENERAL INFO

Title: /case_studies/ir_borylation/ortho_CH PROD_ortho-CH_preopt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472836
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 1.329036
N1 C2 1.356564
N1 Ir19 2.319210
C2 C10 1.445836
C2 C3 1.431338
C3 C9 1.439166
C3 C4 1.431404
C4 C83 1.507363
C4 C5 1.407838
C5 C6 1.411924
C5 C8 1.507522
C6 H7 1.093786
C8 H98 1.106301
C8 H96 1.109323
C8 H97 1.109786
C9 C16 1.373614
C9 H85 1.094956
C10 C15 1.430577
C10 N11 1.366283
N11 C12 1.336986
N11 Ir19 2.204981
C12 H18 1.093131
C12 C13 1.407954
C13 C14 1.408205
C13 C17 1.507577
C14 C15 1.430432
C14 C84 1.506091
C15 C16 1.439761
C16 H86 1.094506
C17 H89 1.109132
C17 H88 1.105972
C17 H87 1.109338
Ir19 H108 1.619087
Ir19 C105 2.092697
Ir19 B62 2.174605
Ir19 B41 2.045653
Ir19 B20 2.237219
B20 O32 1.385920
B20 O21 1.388463
O21 C22 1.458581
C22 C27 1.534498
C22 C23 1.530300
C22 C31 1.591907
C23 H25 1.107401
C23 H26 1.107727
C23 H24 1.104381
C27 H30 1.102398
C27 H29 1.107068
C27 H28 1.106736
C31 C33 1.534456
C31 O32 1.455247
C31 C37 1.530981
C33 H35 1.106759
C33 H36 1.107484
C33 H34 1.103535
C37 H38 1.104187
C37 H39 1.107168
C37 H40 1.107440
B41 O42 1.395052
B41 O53 1.405947
O42 C43 1.452262
C43 C44 1.529282
C43 C48 1.537047
C43 C52 1.577165
C44 H45 1.104850
C44 H47 1.108180
C44 H46 1.108032
C48 H49 1.107208
C48 H50 1.107207
C48 H51 1.104676
C52 O53 1.452527
C52 C54 1.529270
C52 C58 1.536721
C54 H57 1.108003
C54 H56 1.108000
C54 H55 1.105218
C58 H59 1.107057
C58 H60 1.107166
C58 H61 1.107620
B62 O74 1.391836
B62 O63 1.395233
O63 C64 1.449244
C64 C73 1.586817
C64 C69 1.530437
C64 C65 1.536807
C65 H67 1.107821
C65 H68 1.106837
C65 H66 1.104178
C69 H71 1.107789
C69 H70 1.108039
C69 H72 1.104543
C73 C75 1.529479
C73 C79 1.535011
C73 O74 1.456428
C75 H77 1.107899
C75 H76 1.107846
C75 H78 1.104195
C79 H81 1.106889
C79 H82 1.106685
C79 H80 1.105542
C83 H95 1.108918
C83 H94 1.101828
C83 H93 1.109618
C84 H90 1.101530
C84 H92 1.108634
C84 H91 1.109701
Cl99 C100 1.782286
C100 C101 1.408518
C100 C105 1.423448
C101 H106 1.097191
C101 C102 1.399357
C102 C103 1.402212
C102 H107 1.098644
C103 H110 1.099493
C103 C104 1.401422
C104 C105 1.425491
C104 H109 1.092024

Solvation input

CPCM Dielectric -0.03168752Eh

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 -2755.57394215 Eh
Nuclear Repulsion 8985.57364134 Eh
Electronic Energy -11741.14758349 Eh
One Electron Energy -21717.49540157 Eh
Two Electron Energy 9976.34781809 Eh
Potential Energy -5422.06204287 Eh
Kinetic Energy 2666.48810073 Eh
Virial Ratio 2.03340943

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 127.04009 -123.84205 3.19803
y -28.67433 25.42318 -3.25115
z -61.28707 61.88408 0.59701
μ [Debye] 11.69057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.57394215 Eh
Dispersion correction -0.45449623 Eh
Final Single Point Energy -2756.1092047 Eh
CPCM Dielectric -0.03168752 Eh
Nuclear Repulsion 8985.57364134 Eh

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