GENERAL INFO

Title: /Catalytic_cycle/ZnZn TS2_ZnZn_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215983
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C31H43IN4O7Zn2
Calculation type: Single point
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 I88 2.687411
Zn1 N9 2.147114
Zn1 N17 2.124364
Zn1 O24 2.111695
Zn1 O3 2.032585
Zn2 N37 2.170895
Zn2 N29 2.156782
Zn2 O24 2.095302
Zn2 O3 2.082398
Zn2 O62 2.012643
O3 C4 1.331552
C4 C42 1.429627
C4 C5 1.429015
C5 C6 1.501429
C5 C45 1.405462
C6 N9 1.493196
C6 H8 1.112641
C6 H7 1.111169
N9 C11 1.485833
N9 H10 1.032247
C11 C58 1.525826
C11 H13 1.112036
C11 H12 1.109921
C14 C58 1.527928
C14 N17 1.480648
C14 H15 1.113086
C14 H16 1.110561
N17 C19 1.490094
N17 H18 1.033334
C19 C22 1.500496
C19 H21 1.111575
C19 H20 1.111427
C22 C23 1.428331
C22 C47 1.404857
C23 C25 1.426218
C23 O24 1.338395
C25 C26 1.503622
C25 C49 1.407909
C26 N29 1.483197
C26 H28 1.112913
C26 H27 1.111425
N29 C31 1.477012
N29 H30 1.037593
C31 C59 1.524407
C31 H33 1.115065
C31 H32 1.111036
C34 C59 1.525416
C34 N37 1.471447
C34 H35 1.115657
C34 H36 1.111150
N37 C39 1.479463
N37 H38 1.033686
C39 C42 1.507230
C39 H41 1.114086
C39 H40 1.112622
C42 C43 1.407293
C43 C60 1.402244
C43 H44 1.102445
C45 C60 1.402234
C45 H46 1.102386
C47 C61 1.402443
C47 H48 1.102257
C49 C61 1.401944
C49 H50 1.102337
O51 C64 1.448738
O51 C52 1.368367
C52 C54 1.503950
C52 O53 1.216818
C54 H56 1.110332
C54 H57 1.105756
C54 H55 1.104447
C58 H81 1.112404
C58 H80 1.109594
C59 H83 1.113182
C59 H82 1.109380
C60 H79 1.099965
C61 H84 1.099971
O62 C85 1.668303
O62 C63 1.423247
C63 C64 1.536359
C63 C65 1.533992
C63 H66 1.114075
C64 C67 1.526999
C64 H68 1.108000
C65 C69 1.536239
C65 H70 1.110788
C65 H71 1.108544
C67 C72 1.537435
C67 H73 1.113003
C67 H74 1.109567
C69 C72 1.537214
C69 H76 1.114259
C69 H75 1.110243
C72 H78 1.112547
C72 H77 1.110147
C85 O87 1.223387
C85 O86 1.215305

Solvation input

CPCM Dielectric -0.03393024Eh

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 -5810.97985280 Eh
Nuclear Repulsion 9218.45551214 Eh
Electronic Energy -15029.43536494 Eh
One Electron Energy -26535.64541218 Eh
Two Electron Energy 11506.21004724 Eh
Potential Energy -11421.83631865 Eh
Kinetic Energy 5610.85646585 Eh
Virial Ratio 2.03566717
Dispersion correction -0.252859613 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 170.12771 -171.70819 -1.58049
y -121.57034 124.21747 2.64713
z 171.56753 -173.92467 -2.35715
μ [Debye] 9.86446

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5810.9798528 Eh
Final Single Point Energy -5811.23271241
CPCM Dielectric -0.03393024 Eh
Nuclear Repulsion 9218.45551214 Eh
Dispersion correction -0.252859613 Eh

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