GENERAL INFO

Title: /Catalytic_cycle/ZnZn Int1_ZnZn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215994
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C30H43IN4O5Zn2
Calculation type: Geometry optimization Minimum
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Zn1 N9 2.140278
Zn1 N17 2.137990
Zn1 O24 2.119156
Zn1 O3 2.114051
Zn1 O53 1.987888
Zn2 O62 2.179536
Zn2 N37 2.125870
Zn2 N29 2.124992
Zn2 O24 2.086387
Zn2 O3 2.081890
O3 C4 1.335868
C4 C42 1.432883
C4 C5 1.431496
C5 C6 1.502718
C5 C45 1.406081
C6 N9 1.481632
C6 H7 1.113085
C6 H8 1.112757
N9 C11 1.473200
N9 H10 1.034099
C11 C58 1.525761
C11 H13 1.115632
C11 H12 1.110277
C14 C58 1.525817
C14 N17 1.473337
C14 H15 1.115603
C14 H16 1.110281
N17 C19 1.481597
N17 H18 1.034314
C19 C22 1.502506
C19 H21 1.113069
C19 H20 1.112683
C22 C23 1.431567
C22 C47 1.406229
C23 C25 1.432876
C23 O24 1.336531
C25 C26 1.503859
C25 C49 1.407651
C26 N29 1.480797
C26 H28 1.112808
C26 H27 1.109288
N29 C31 1.476260
N29 H30 1.034639
C31 C59 1.526335
C31 H33 1.114441
C31 H32 1.110880
C34 C59 1.526198
C34 N37 1.476546
C34 H35 1.114403
C34 H36 1.110848
N37 C39 1.480926
N37 H38 1.034471
C39 C42 1.503996
C39 H41 1.112822
C39 H40 1.109623
C42 C43 1.407806
C43 C60 1.400482
C43 H44 1.102417
C45 C60 1.401374
C45 H46 1.102334
C47 C61 1.401246
C47 H48 1.102341
C49 C61 1.400428
C49 H50 1.102410
O51 C52 1.240395
C52 C54 1.528546
C52 O53 1.305645
C54 H55 1.109874
C54 H57 1.109597
C54 H56 1.106007
C58 H81 1.113091
C58 H80 1.109654
C59 H83 1.112606
C59 H82 1.109407
C60 H79 1.099944
C61 H84 1.099933
O62 C63 1.478418
O62 C64 1.473998
C63 C65 1.516876
C63 C64 1.473891
C63 H66 1.102064
C64 C67 1.508389
C64 H68 1.101741
C65 C69 1.540252
C65 H71 1.112339
C65 H70 1.109537
C67 C72 1.535994
C67 H73 1.112876
C67 H74 1.111477
C69 C72 1.535284
C69 H76 1.112844
C69 H75 1.109648
C72 H78 1.111972
C72 H77 1.109424

Solvation input

CPCM Dielectric -0.02626314Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Zn 2.1000
O 2.2940
C 1.8500
H 1.2000
N 1.8900
I 1.9800

Total SCF energy

Value Units
Total Energy -5619.87092995 Eh
Nuclear Repulsion 8510.13913396 Eh
Electronic Energy -14130.01006391 Eh
One Electron Energy -24860.15421692 Eh
Two Electron Energy 10730.14415301 Eh
Potential Energy -11027.33635930 Eh
Kinetic Energy 5407.46542935 Eh
Virial Ratio 2.03928005
Dispersion correction -0.240028845 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 84.63901 -82.82420 1.81480
y -22.92881 22.89584 -0.03296
z 220.33112 -220.38363 -0.05252
μ [Debye] 4.61555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5619.87092995 Eh
CPCM Dielectric -0.02626314 Eh
Nuclear Repulsion 8510.13913396 Eh
Zero point vibrational energy 0.69149812 Eh
Dispersion correction -0.240028845 Eh

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