GENERAL INFO

Title: /case_studies/ir_borylation/ortho_CH RCT_ortho-CH_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472837
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 C2 1.359107
N1 C6 1.331650
N1 Ir19 2.282071
C2 C3 1.428756
C2 C10 1.449569
C3 C9 1.440091
C3 C4 1.431171
C4 C83 1.507091
C4 C5 1.408256
C5 C8 1.507585
C5 C6 1.411888
C6 H7 1.097502
C8 H97 1.109543
C8 H96 1.109542
C8 H98 1.106274
C9 H85 1.094987
C9 C16 1.374474
C10 C15 1.429566
C10 N11 1.360083
N11 C12 1.332641
N11 Ir19 2.281997
C12 H18 1.097346
C12 C13 1.411884
C13 C14 1.407886
C13 C17 1.507646
C14 C15 1.431668
C14 C84 1.507127
C15 C16 1.440286
C16 H86 1.095045
C17 H89 1.109795
C17 H87 1.109400
C17 H88 1.106381
Ir19 B41 2.034089
Ir19 B62 2.023990
Ir19 B20 2.001716
B20 O32 1.400798
B20 O21 1.405491
O21 C22 1.448748
C22 C27 1.538068
C22 C23 1.529400
C22 C31 1.579493
C23 H25 1.108154
C23 H26 1.108255
C23 H24 1.104882
C27 H30 1.107152
C27 H28 1.107248
C27 H29 1.107926
C31 C33 1.537396
C31 O32 1.451920
C31 C37 1.529427
C33 H36 1.107837
C33 H34 1.104793
C33 H35 1.107272
C37 H38 1.104994
C37 H39 1.108244
C37 H40 1.108238
B41 O42 1.412571
B41 O53 1.409907
O42 C43 1.448528
C43 C52 1.578469
C43 C48 1.538678
C43 C44 1.529703
C44 H45 1.104949
C44 H46 1.108295
C44 H47 1.108179
C48 H51 1.106271
C48 H49 1.107274
C48 H50 1.107798
C52 O53 1.449079
C52 C54 1.529866
C52 C58 1.536896
C54 H56 1.108304
C54 H55 1.105035
C54 H57 1.108230
C58 H61 1.108136
C58 H60 1.107217
C58 H59 1.105580
B62 O63 1.414711
B62 O74 1.408498
O63 C64 1.452600
C64 C69 1.529068
C64 C73 1.576624
C64 C65 1.537607
C65 H68 1.107463
C65 H67 1.108008
C65 H66 1.106040
C69 H70 1.108273
C69 H71 1.108280
C69 H72 1.105098
C73 O74 1.445927
C73 C75 1.529929
C73 C79 1.538932
C75 H78 1.104954
C75 H76 1.108182
C75 H77 1.108149
C79 H82 1.107328
C79 H81 1.107510
C79 H80 1.107106
C83 H94 1.101843
C83 H93 1.108255
C83 H95 1.110273
C84 H92 1.109805
C84 H91 1.108873
C84 H90 1.101681
Cl99 C100 1.757624
C100 C105 1.406059
C100 C101 1.399938
C101 H106 1.096049
C101 C102 1.406882
C102 H107 1.097885
C102 C103 1.400228
C103 H110 1.096815
C103 C104 1.407634
C104 C105 1.409183
C104 H109 1.095051
C105 H108 1.094028

Solvation input

CPCM Dielectric -0.03245100Eh

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 -2755.70817956 Eh
Nuclear Repulsion 8957.35835685 Eh
Electronic Energy -11713.06653642 Eh
One Electron Energy -21661.28810051 Eh
Two Electron Energy 9948.22156410 Eh
Potential Energy -5421.75712891 Eh
Kinetic Energy 2666.04894934 Eh
Virial Ratio 2.03363000

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.97727 -33.31862 -0.34135
y -16.71169 14.45417 -2.25752
z -13.69384 16.16695 2.47311
μ [Debye] 8.55539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2755.70817956 Eh
Dispersion correction -0.44528638 Eh
Final Single Point Energy -2756.1638296 Eh
CPCM Dielectric -0.032451 Eh
Nuclear Repulsion 8957.35835685 Eh
Zero point vibrational energy 0.89971274 Eh
Total enthalpy -2755.18423089 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.13699403 Eh
Rotational entropy 0.02219506 Eh
Translational entropy 0.02655221 Eh
Final entropy 0.1857413 Eh
Final Gibbs free energy -2755.36997219 Eh

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