GENERAL INFO

Title: /case_studies/ir_borylation/ortho_CH PROD_ortho-CH_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472838
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C40H57B3ClIrN2O6
Calculation type: Geometry optimization Minimum
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 1.328794
N1 C2 1.356160
C2 C10 1.445716
C2 C3 1.431329
C3 C9 1.439111
C3 C4 1.431508
C4 C83 1.507298
C4 C5 1.407622
C5 C6 1.412481
C5 C8 1.507484
C6 H7 1.093420
C8 H98 1.106274
C8 H96 1.109397
C8 H97 1.109759
C9 C16 1.373585
C9 H85 1.094948
C10 N11 1.365730
C10 C15 1.430456
N11 C12 1.336848
N11 Ir19 2.193674
C12 H18 1.092694
C12 C13 1.407837
C13 C17 1.507531
C13 C14 1.407952
C14 C15 1.430499
C14 C84 1.506011
C15 C16 1.439652
C16 H86 1.094462
C17 H89 1.109217
C17 H88 1.105961
C17 H87 1.109165
Ir19 C105 2.119412
Ir19 B62 2.218708
Ir19 B41 2.042998
Ir19 H108 1.641997
Ir19 B20 2.226498
B20 O32 1.386131
B20 O21 1.390431
O21 C22 1.458173
C22 C23 1.530444
C22 C27 1.534158
C22 C31 1.592907
C23 H25 1.107349
C23 H26 1.107732
C23 H24 1.104108
C27 H30 1.101813
C27 H28 1.106707
C27 H29 1.107003
C31 O32 1.455367
C31 C33 1.534404
C31 C37 1.531026
C33 H35 1.106732
C33 H36 1.107474
C33 H34 1.103275
C37 H40 1.107410
C37 H38 1.104030
C37 H39 1.107014
B41 O42 1.395485
B41 O53 1.405771
O42 C43 1.451485
C43 C44 1.529503
C43 C48 1.536953
C43 C52 1.577540
C44 H45 1.104824
C44 H47 1.108173
C44 H46 1.108053
C48 H49 1.107228
C48 H50 1.107107
C48 H51 1.104497
C52 O53 1.452376
C52 C54 1.529356
C52 C58 1.536794
C54 H57 1.107996
C54 H56 1.108001
C54 H55 1.105229
C58 H59 1.107036
C58 H60 1.107158
C58 H61 1.107633
B62 O74 1.390146
B62 O63 1.391427
O63 C64 1.450637
C64 C73 1.589105
C64 C69 1.530707
C64 C65 1.536343
C65 H67 1.107816
C65 H68 1.106791
C65 H66 1.103483
C69 H72 1.104464
C69 H70 1.107991
C69 H71 1.107667
C73 C75 1.529571
C73 C79 1.534302
C73 O74 1.458138
C75 H77 1.107852
C75 H76 1.107785
C75 H78 1.103800
C79 H81 1.106769
C79 H82 1.106634
C79 H80 1.105234
C83 H93 1.109473
C83 H95 1.109069
C83 H94 1.101790
C84 H90 1.101575
C84 H92 1.108254
C84 H91 1.110004
Cl99 C100 1.780976
C100 C105 1.421259
C100 C101 1.409112
C101 H106 1.097227
C101 C102 1.399269
C102 C103 1.402296
C102 H107 1.098707
C103 H110 1.099410
C103 C104 1.401414
C104 C105 1.423277
C104 H109 1.091113

Solvation input

CPCM Dielectric -0.03729004Eh

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 -2755.65470890 Eh
Nuclear Repulsion 9053.18813077 Eh
Electronic Energy -11808.84283967 Eh
One Electron Energy -21852.23498200 Eh
Two Electron Energy 10043.39214233 Eh
Potential Energy -5420.73258317 Eh
Kinetic Energy 2665.07787427 Eh
Virial Ratio 2.03398656

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 132.31622 -128.86454 3.45168
y -24.66980 21.42680 -3.24300
z -64.45518 65.00320 0.54802
μ [Debye] 12.11866

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.6547089 Eh
Dispersion correction -0.45582799 Eh
Final Single Point Energy -2756.11601682 Eh
CPCM Dielectric -0.03729004 Eh
Nuclear Repulsion 9053.18813077 Eh
Zero point vibrational energy 0.89868404 Eh
Total enthalpy -2755.13848557 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.13307258 Eh
Rotational entropy 0.02216117 Eh
Translational entropy 0.02655221 Eh
Final entropy 0.18178596 Eh
Final Gibbs free energy -2755.32027153 Eh

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