GENERAL INFO

Title: /case_studies/ir_borylation/para_CH TS_para_idpptsh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472851
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C40H57B3ClIrN2O6
Calculation type: Single point
Method: DFT ( B97-D3 )
Calculation type: Geometry optimization TS
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

Solvation input

CPCM Dielectric -0.03668006Eh

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 -2755.53715169 Eh
Nuclear Repulsion 8709.14718119 Eh
Electronic Energy -11464.68433288 Eh
One Electron Energy -21163.49627441 Eh
Two Electron Energy 9698.81194153 Eh
Potential Energy -5420.91591507 Eh
Kinetic Energy 2665.37876338 Eh
Virial Ratio 2.03382573

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -53.77675 52.58216 -1.19458
y -33.23156 29.75295 -3.47862
z -23.57454 23.68010 0.10555
μ [Debye] 9.35262

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.53715169 Eh
Dispersion correction -0.42795851 Eh
Final Single Point Energy -2755.9651102 Eh
CPCM Dielectric -0.03668006 Eh
Nuclear Repulsion 8709.14718119 Eh
Zero point vibrational energy 0.8915935 Eh
Total enthalpy -2755.02087102 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08527333 Eh
Rotational entropy 0.01862223 Eh
Translational entropy 0.02201732 Eh
Final entropy 0.12591288 Eh
Final Gibbs free energy -2755.1467839 Eh

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 1.358807
N1 C6 1.332536
N1 Ir19 2.225341
C2 C10 1.448070
C2 C3 1.429873
C3 C4 1.431303
C3 C9 1.440077
C4 C5 1.408826
C4 C83 1.506846
C5 C8 1.507577
C5 C6 1.409993
C6 H7 1.095974
C8 H96 1.109228
C8 H98 1.106292
C8 H97 1.109465
C9 C16 1.373870
C9 H85 1.094720
C10 N11 1.358893
C10 C15 1.430380
N11 C12 1.332050
C12 C13 1.412946
C12 H18 1.097077
C13 C17 1.507721
C13 C14 1.408497
C14 C15 1.431466
C14 C84 1.507144
C15 C16 1.439891
C16 H86 1.094839
C17 H88 1.106163
C17 H89 1.109628
C17 H87 1.109375
Ir19 B62 2.038999
Ir19 C103 2.240125
Ir19 H110 1.629966
Ir19 B20 2.123368
Ir19 B41 2.075924
B20 O21 1.399802
B20 O32 1.396343
O21 C22 1.451465
C22 C27 1.538534
C22 C23 1.528492
C22 C31 1.576065
C23 H24 1.105061
C23 H25 1.108100
C23 H26 1.108184
C27 H29 1.107648
C27 H28 1.107265
C27 H30 1.106923
C31 C33 1.536321
C31 C37 1.528783
C31 O32 1.456408
C33 H36 1.107162
C33 H34 1.105401
C33 H35 1.107216
C37 H38 1.105033
C37 H39 1.108132
C37 H40 1.108192
B41 O53 1.397876
B41 O42 1.395795
O42 C43 1.453708
C43 C52 1.580066
C43 C44 1.529108
C43 C48 1.536706
C44 H45 1.104868
C44 H47 1.108034
C44 H46 1.108043
C48 H50 1.107891
C48 H51 1.104577
C48 H49 1.107123
C52 C58 1.536865
C52 O53 1.454063
C52 C54 1.528914
C54 H57 1.107965
C54 H56 1.108305
C54 H55 1.104742
C58 H61 1.107763
C58 H60 1.106960
C58 H59 1.106990
B62 O63 1.404546
B62 O74 1.403123
O63 C64 1.455422
C64 C65 1.536752
C64 C73 1.576949
C64 C69 1.528308
C65 H66 1.106798
C65 H67 1.107595
C65 H68 1.107070
C69 H70 1.108000
C69 H72 1.105509
C69 H71 1.108066
C73 C79 1.538409
C73 C75 1.529630
C73 O74 1.449222
C75 H78 1.104943
C75 H76 1.107999
C75 H77 1.108052
C79 H80 1.106073
C79 H82 1.107100
C79 H81 1.107391
C83 H95 1.108864
C83 H94 1.101642
C83 H93 1.109526
C84 H90 1.101695
C84 H91 1.109270
C84 H92 1.109226
Cl99 C100 1.764616
C100 C101 1.402346
C100 C105 1.402492
C101 C102 1.405730
C101 H106 1.097644
C102 C103 1.411268
C102 H107 1.098934
C103 C104 1.410249
C104 H109 1.096617
C104 C105 1.406102
C105 H108 1.097862

Solvation input

CPCM Dielectric -0.03655889Eh

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 -2755.54923240 Eh
Nuclear Repulsion 8713.68389973 Eh
Electronic Energy -11469.23313213 Eh
One Electron Energy -21172.55054004 Eh
Two Electron Energy 9703.31740791 Eh
Potential Energy -5420.87991048 Eh
Kinetic Energy 2665.33067808 Eh
Virial Ratio 2.03384892

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -88.33826 86.22473 -2.11353
y -53.46237 49.84574 -3.61664
z -45.26363 44.63280 -0.63083
μ [Debye] 10.76745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.5492324 Eh
Dispersion correction -0.43423176 Eh
Final Single Point Energy -2756.10798236 Eh
CPCM Dielectric -0.03655889 Eh
Nuclear Repulsion 8713.68389973 Eh
Zero point vibrational energy 0.89455885 Eh
Total enthalpy -2755.09529153 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.13726402 Eh
Rotational entropy 0.02231342 Eh
Translational entropy 0.02655221 Eh
Final entropy 0.18612965 Eh
Final Gibbs free energy -2755.26736813 Eh

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