GENERAL INFO

Title: /case_studies/ir_borylation/meta_CH TS_meta_idpptsh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472844
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 -0.03583937Eh

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 -2755.52411826 Eh
Nuclear Repulsion 8781.22589140 Eh
Electronic Energy -11536.75000966 Eh
One Electron Energy -21308.10479619 Eh
Two Electron Energy 9771.35478653 Eh
Potential Energy -5420.85287287 Eh
Kinetic Energy 2665.32875462 Eh
Virial Ratio 2.03384024

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.62969 -9.40519 0.22449
y -51.85621 48.52009 -3.33612
z -51.63777 52.10387 0.46610
μ [Debye] 8.58110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.52411826 Eh
Dispersion correction -0.42954612 Eh
Final Single Point Energy -2755.95366438 Eh
CPCM Dielectric -0.03583937 Eh
Nuclear Repulsion 8781.2258914 Eh
Zero point vibrational energy 0.8905299 Eh
Total enthalpy -2755.01093424 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08398554 Eh
Rotational entropy 0.01857128 Eh
Translational entropy 0.02201732 Eh
Final entropy 0.12457414 Eh
Final Gibbs free energy -2755.13550838 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 1.361447
N1 C6 1.333581
N1 Ir19 2.236785
C2 C3 1.430725
C2 C10 1.448551
C3 C4 1.431184
C3 C9 1.439946
C4 C5 1.408201
C4 C83 1.506750
C5 C6 1.410770
C5 C8 1.507801
C6 H7 1.095541
C8 H96 1.109316
C8 H98 1.105808
C8 H97 1.109453
C9 H85 1.094746
C9 C16 1.373352
C10 N11 1.358890
C10 C15 1.431300
N11 C12 1.331757
N11 Ir19 2.305476
C12 C13 1.412279
C12 H18 1.095396
C13 C14 1.408187
C13 C17 1.507795
C14 C15 1.431423
C14 C84 1.507131
C15 C16 1.439487
C16 H86 1.094817
C17 H89 1.109580
C17 H88 1.106391
C17 H87 1.109419
Ir19 B41 2.081498
Ir19 H109 1.634832
Ir19 B20 2.120081
Ir19 C104 2.244997
Ir19 B62 2.038824
B20 O32 1.397418
B20 O21 1.396728
O21 C22 1.454986
C22 C23 1.528971
C22 C31 1.576375
C22 C27 1.536574
C23 H25 1.108331
C23 H24 1.104137
C23 H26 1.107521
C27 H28 1.106955
C27 H29 1.107329
C27 H30 1.106290
C31 O32 1.456090
C31 C33 1.537283
C31 C37 1.528357
C33 H36 1.107734
C33 H34 1.106119
C33 H35 1.107164
C37 H38 1.104996
C37 H39 1.108039
C37 H40 1.108057
B41 O42 1.394011
B41 O53 1.402108
O42 C43 1.453934
C43 C52 1.579871
C43 C48 1.536489
C43 C44 1.529184
C44 H47 1.108116
C44 H46 1.107955
C44 H45 1.104846
C48 H50 1.107657
C48 H51 1.104112
C48 H49 1.107033
C52 C58 1.536930
C52 O53 1.453460
C52 C54 1.528958
C54 H55 1.104520
C54 H57 1.107962
C54 H56 1.107915
C58 H60 1.106939
C58 H61 1.107844
C58 H59 1.106770
B62 O74 1.399969
B62 O63 1.407442
O63 C64 1.452805
C64 C69 1.529749
C64 C73 1.578020
C64 C65 1.537326
C65 H67 1.107702
C65 H66 1.105876
C65 H68 1.107080
C69 H72 1.104418
C69 H71 1.108062
C69 H70 1.108038
C73 C79 1.537831
C73 C75 1.528679
C73 O74 1.451679
C75 H77 1.107978
C75 H76 1.108140
C75 H78 1.105270
C79 H80 1.106427
C79 H82 1.107189
C79 H81 1.107409
C83 H95 1.108926
C83 H94 1.101574
C83 H93 1.109436
C84 H90 1.101747
C84 H91 1.109259
C84 H92 1.109174
Cl99 C100 1.769066
C100 C105 1.401123
C100 C101 1.402211
C101 C102 1.405033
C101 H106 1.096517
C102 C103 1.405613
C102 H107 1.099884
C103 H110 1.097307
C103 C104 1.411825
C104 C105 1.410398
C105 H108 1.094194

Solvation input

CPCM Dielectric -0.03565222Eh

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 -2755.53744862 Eh
Nuclear Repulsion 8784.91376243 Eh
Electronic Energy -11540.45121104 Eh
One Electron Energy -21315.48485663 Eh
Two Electron Energy 9775.03364559 Eh
Potential Energy -5420.82588641 Eh
Kinetic Energy 2665.28843780 Eh
Virial Ratio 2.03386088

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.01601 -13.93705 0.07896
y -60.95670 56.70634 -4.25036
z -70.13696 70.57555 0.43859
μ [Debye] 10.86277

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.53744862 Eh
Dispersion correction -0.43669803 Eh
Final Single Point Energy -2756.11544538 Eh
CPCM Dielectric -0.03565222 Eh
Nuclear Repulsion 8784.91376243 Eh
Zero point vibrational energy 0.89552108 Eh
Total enthalpy -2755.10765776 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.13566938 Eh
Rotational entropy 0.02226997 Eh
Translational entropy 0.02655221 Eh
Final entropy 0.18449156 Eh
Final Gibbs free energy -2755.28103047 Eh

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