GENERAL INFO

Title: /Catalytic_cycle/ZnMg Int5a_ZnMg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216024
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C37H53IMgN4O8Zn
Calculation type: Geometry optimization
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
Mg1 N9 2.186895
Mg1 N17 2.185823
Mg1 O3 2.079922
Mg1 O24 2.062669
Mg1 O87 1.996113
Zn2 O88 2.146651
Zn2 O3 2.136326
Zn2 N29 2.133134
Zn2 N37 2.120364
Zn2 O24 2.096682
O3 C4 1.339539
C4 C5 1.431626
C4 C42 1.430326
C5 C6 1.502520
C5 C45 1.406121
C6 N9 1.484431
C6 H7 1.113119
C6 H8 1.112097
N9 C11 1.475073
N9 H10 1.033103
C11 C58 1.527407
C11 H13 1.115682
C11 H12 1.110134
C14 C58 1.527188
C14 N17 1.475388
C14 H15 1.115582
C14 H16 1.110218
N17 C19 1.485655
N17 H18 1.032762
C19 C22 1.503541
C19 H20 1.112872
C19 H21 1.112787
C22 C23 1.431644
C22 C47 1.405867
C23 C25 1.430377
C23 O24 1.337344
C25 C26 1.503396
C25 C49 1.408619
C26 N29 1.481482
C26 H28 1.112848
C26 H27 1.109737
N29 C31 1.476950
N29 H30 1.034184
C31 C59 1.525360
C31 H33 1.114385
C31 H32 1.110645
C34 C59 1.526069
C34 N37 1.475943
C34 H35 1.114410
C34 H36 1.110535
N37 C39 1.483064
N37 H38 1.034521
C39 C42 1.501788
C39 H41 1.112400
C39 H40 1.108338
C42 C43 1.407806
C43 C60 1.400961
C43 H44 1.102306
C45 C60 1.401472
C45 H46 1.102203
C47 C61 1.402037
C47 H48 1.102281
C49 C61 1.400388
C49 H50 1.102414
O51 C64 1.455906
O51 C52 1.351621
C52 C54 1.506309
C52 O53 1.223464
C54 H57 1.110651
C54 H55 1.105355
C54 H56 1.103824
C58 H81 1.113262
C58 H80 1.109869
C59 H83 1.112850
C59 H82 1.109366
C60 H79 1.099942
C61 H84 1.099995
O62 C63 1.439255
O62 C85 1.390270
C63 C65 1.536569
C63 C64 1.533147
C63 H66 1.111936
C64 C67 1.531923
C64 H68 1.106410
C65 C69 1.534792
C65 H70 1.110069
C65 H71 1.107953
C67 C72 1.534883
C67 H73 1.112786
C67 H74 1.108651
C69 C72 1.535294
C69 H76 1.113787
C69 H75 1.110305
C72 H78 1.112947
C72 H77 1.110206
C85 O87 1.282957
C85 O86 1.240076
O88 C91 1.478532
O88 C89 1.475420
C89 C92 1.508646
C89 C91 1.475664
C89 H90 1.102464
C91 C101 1.515194
C91 H104 1.101647
C92 C103 1.536007
C92 H93 1.112868
C92 H94 1.111426
H95 C103 1.112235
H96 C103 1.109541
H97 C102 1.109754
H98 C102 1.113265
H99 C101 1.112326
H100 C101 1.107330
C101 C102 1.539076
C102 C103 1.535283

Solvation input

CPCM Dielectric -0.02497626Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Mg 1.7300
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 -4538.71879446 Eh
Nuclear Repulsion 10360.70376276 Eh
Electronic Energy -14899.42255722 Eh
One Electron Energy -27029.25695545 Eh
Two Electron Energy 12129.83439823 Eh
Potential Energy -8862.42858375 Eh
Kinetic Energy 4323.70978929 Eh
Virial Ratio 2.04972790
Dispersion correction -0.293116203 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 287.66233 -287.62543 0.03690
y -126.92981 126.06028 -0.86954
z -2.59154 4.34256 1.75102
μ [Debye] 4.97020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4538.71879446 Eh
CPCM Dielectric -0.02497626 Eh
Nuclear Repulsion 10360.70376276 Eh
Zero point vibrational energy 0.85838179 Eh
Dispersion correction -0.293116203 Eh

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