GENERAL INFO

Title: /_Ir(ppy)2(dtb-bpy)_+/0e- Ground_state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478822
Program: Orca 6.0.1 - RELEASE
Author: Bandeira, Nuno
Formula: C40H40IrN4
Calculation type: Geometry optimization Minimum
Method: DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Ir1 C16 2.000204
Ir1 N56 2.038553
Ir1 C35 2.000315
Ir1 N57 2.038798
Ir1 N55 2.125509
Ir1 N54 2.125674
C2 N54 1.337845
C2 C4 1.384639
C2 H3 1.092609
C4 C5 1.402267
C4 H58 1.092065
C5 C6 1.395717
C5 C60 1.523433
C6 C8 1.394752
C6 H7 1.088277
C8 N54 1.348231
C8 C9 1.475787
C9 N55 1.352179
C9 C10 1.390290
C10 C12 1.400312
C10 H11 1.090256
C12 C61 1.523571
C12 C13 1.397518
C13 H59 1.090177
C13 C14 1.389146
C14 N55 1.333976
C14 H15 1.092778
C16 C17 1.403398
C16 C25 1.417926
C17 C19 1.395449
C17 H18 1.094246
C19 C21 1.399207
C19 H20 1.095190
C21 H22 1.093820
C21 C23 1.390775
C23 C25 1.402314
C23 H24 1.093899
C25 C26 1.460179
C26 C27 1.398832
C26 N56 1.360541
C27 C29 1.387745
C27 H28 1.091075
C29 H30 1.093481
C29 C31 1.395413
C31 H32 1.091909
C31 C33 1.385833
C33 H34 1.091183
C33 N56 1.340538
C35 C36 1.403459
C35 C44 1.417921
C36 H37 1.094259
C36 C38 1.395454
C38 C40 1.399204
C38 H39 1.095191
C40 C42 1.390757
C40 H41 1.093815
C42 C44 1.402345
C42 H43 1.093896
C44 C45 1.460229
C45 C46 1.398828
C45 N57 1.360487
C46 C48 1.387757
C46 H47 1.091030
C48 H49 1.093482
C48 C50 1.395381
C50 H51 1.091898
C50 C52 1.385825
C52 H53 1.091172
C52 N57 1.340558
C60 C70 1.537153
C60 C74 1.529479
C60 C78 1.537425
C61 C62 1.529349
C61 C82 1.537236
C61 C66 1.537444
C62 H65 1.103824
C62 H63 1.103294
C62 H64 1.103645
C66 H69 1.103420
C66 H68 1.104276
C66 H67 1.104093
C70 H71 1.103223
C70 H72 1.104178
C70 H73 1.104172
C74 H75 1.103243
C74 H76 1.103809
C74 H77 1.103630
C78 H79 1.104262
C78 H80 1.104175
C78 H81 1.103468
C82 H85 1.104121
C82 H83 1.103388
C82 H84 1.104044

Solvation input

CPCM Dielectric -0.06847433261529Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Ir 2.4000
C 2.0400
H 1.3200
N 1.8600

Total SCF energy

Value Units
Total Energy -19596.30441929004155 Eh
Nuclear Repulsion 8607.06316037956822 Eh
Electronic Energy -28203.29904799247015 Eh
One Electron Energy -43966.21593848597695 Eh
Two Electron Energy 15762.91689049350862 Eh
Potential Energy -46928.19566173969361 Eh
Kinetic Energy 27331.89124244965569 Eh
Virial Ratio 1.71697579378827

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x -88.568903873 84.403147229 -4.165756645
y 1.366724272 -1.317931976 0.048792296
z -0.792222767 0.748823815 -0.043398952
μ [Debye] 10.589812748

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -19596.30441929 Eh
Dispersion correction -0.13594635 Eh
Final Single Point Energy -19596.86586649 Eh
CPCM Dielectric -0.06847433 Eh
Nuclear Repulsion 8607.06316038 Eh
Zero point vibrational energy 0.71129969 Eh
Total enthalpy -19596.1139946 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.06499144 Eh
Rotational entropy 0.0181686 Eh
Translational entropy 0.02176034 Eh
Final entropy 0.10492038 Eh
Final Gibbs free energy -19596.21891498 Eh

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