GENERAL INFO

Title: /case_studies/ir_borylation/ortho_CH TS_ortho_idpptsh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472839
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 -0.03174552Eh

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 -2755.51268784 Eh
Nuclear Repulsion 8830.01133241 Eh
Electronic Energy -11585.52402025 Eh
One Electron Energy -21406.87848639 Eh
Two Electron Energy 9821.35446614 Eh
Potential Energy -5421.36097940 Eh
Kinetic Energy 2665.84829157 Eh
Virial Ratio 2.03363447

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 54.60768 -54.18238 0.42530
y -15.61659 12.74900 -2.86759
z -10.52799 12.42339 1.89540
μ [Debye] 8.80377

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.51268784 Eh
Dispersion correction -0.43391767 Eh
Final Single Point Energy -2755.94660551 Eh
CPCM Dielectric -0.03174552 Eh
Nuclear Repulsion 8830.01133241 Eh
Zero point vibrational energy 0.89157581 Eh
Total enthalpy -2755.00337022 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08369113 Eh
Rotational entropy 0.01854631 Eh
Translational entropy 0.02201732 Eh
Final entropy 0.12425476 Eh
Final Gibbs free energy -2755.12762498 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 C6 1.330554
N1 C2 1.357903
C2 C3 1.431904
C2 C10 1.447332
C3 C4 1.430453
C3 C9 1.438524
C4 C83 1.507505
C4 C5 1.407360
C5 C6 1.412105
C5 C8 1.508020
C6 H7 1.093964
C8 H96 1.109270
C8 H97 1.109978
C8 H98 1.106318
C9 H85 1.094890
C9 C16 1.373261
C10 N11 1.363767
C10 C15 1.431661
N11 C12 1.335801
N11 Ir19 2.237112
C12 C13 1.408794
C12 H18 1.095149
C13 C17 1.508033
C13 C14 1.408325
C14 C15 1.430519
C14 C84 1.506913
C15 C16 1.439356
C16 H86 1.094471
C17 H89 1.109421
C17 H88 1.106030
C17 H87 1.109159
Ir19 H108 1.688345
Ir19 B62 2.098027
Ir19 C105 2.182520
Ir19 B41 2.040864
Ir19 B20 2.148870
B20 O32 1.391316
B20 O21 1.395224
O21 C22 1.458102
C22 C27 1.536615
C22 C31 1.575123
C22 C23 1.527484
C23 H24 1.103918
C23 H26 1.108047
C23 H25 1.108068
C27 H29 1.107198
C27 H30 1.105512
C27 H28 1.106907
C31 C33 1.536302
C31 O32 1.456571
C31 C37 1.528602
C33 H35 1.107075
C33 H36 1.106938
C33 H34 1.106142
C37 H40 1.108059
C37 H39 1.108003
C37 H38 1.104982
B41 O53 1.409408
B41 O42 1.394007
O42 C43 1.450570
C43 C48 1.537972
C43 C52 1.581429
C43 C44 1.529691
C44 H45 1.104722
C44 H46 1.107971
C44 H47 1.107884
C48 H50 1.106750
C48 H51 1.105441
C48 H49 1.106836
C52 C54 1.530301
C52 O53 1.453759
C52 C58 1.536265
C54 H55 1.104820
C54 H57 1.107958
C54 H56 1.107957
C58 H60 1.106960
C58 H61 1.107512
C58 H59 1.105326
B62 O74 1.388555
B62 O63 1.394146
O63 C64 1.450320
C64 C69 1.530272
C64 C73 1.584663
C64 C65 1.536012
C65 H68 1.106982
C65 H66 1.104764
C65 H67 1.107476
C69 H70 1.108327
C69 H72 1.104725
C69 H71 1.107879
C73 C79 1.535612
C73 C75 1.529941
C73 O74 1.453829
C75 H77 1.107958
C75 H76 1.107818
C75 H78 1.104651
C79 H80 1.104984
C79 H82 1.106901
C79 H81 1.107426
C83 H95 1.108176
C83 H93 1.110293
C83 H94 1.101944
C84 H90 1.101736
C84 H91 1.109867
C84 H92 1.108470
Cl99 C100 1.768290
C100 C105 1.418569
C100 C101 1.406960
C101 H106 1.097165
C101 C102 1.400135
C102 C103 1.403440
C102 H107 1.098287
C103 C104 1.400104
C103 H110 1.099060
C104 C105 1.421880
C104 H109 1.093625

Solvation input

CPCM Dielectric -0.03201600Eh

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 -2755.52437551 Eh
Nuclear Repulsion 8824.35928400 Eh
Electronic Energy -11579.88365951 Eh
One Electron Energy -21395.64795706 Eh
Two Electron Energy 9815.76429755 Eh
Potential Energy -5421.27033709 Eh
Kinetic Energy 2665.74596158 Eh
Virial Ratio 2.03367853

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 124.65522 -122.03220 2.62303
y -26.68559 23.56414 -3.12145
z -59.79648 60.23468 0.43820
μ [Debye] 10.42315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.52437551 Eh
Dispersion correction -0.45071582 Eh
Final Single Point Energy -2756.09943281 Eh
CPCM Dielectric -0.032016 Eh
Nuclear Repulsion 8824.359284 Eh
Zero point vibrational energy 0.89569008 Eh
Total enthalpy -2755.06624431 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.1332871 Eh
Rotational entropy 0.02216532 Eh
Translational entropy 0.02655221 Eh
Final entropy 0.18200464 Eh
Final Gibbs free energy -2755.2393521 Eh

Report data Creative Commons License
This HTML file Creative Commons License