GENERAL INFO

Title: /Catalytic_cycle/MgZn TS2_MgZn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216036
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C31H43IMgN4O7Zn
Calculation type: Geometry optimization TS
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 I88 2.824782
Mg1 N9 2.186723
Mg1 N17 2.177983
Mg1 O24 2.037126
Mg1 O3 1.988801
Zn2 N37 2.171901
Zn2 N29 2.144942
Zn2 O24 2.127961
Zn2 O3 2.099660
Zn2 O62 2.011493
O3 C4 1.333979
C4 C5 1.429611
C4 C42 1.427604
C5 C6 1.504113
C5 C45 1.405869
C6 N9 1.495234
C6 H8 1.113768
C6 H7 1.111394
N9 C11 1.485170
N9 H10 1.033484
C11 C58 1.528113
C11 H13 1.112639
C11 H12 1.110462
C14 C58 1.529303
C14 N17 1.481932
C14 H15 1.113201
C14 H16 1.110840
N17 C19 1.492236
N17 H18 1.034270
C19 C22 1.503417
C19 H20 1.112829
C19 H21 1.111609
C22 C23 1.428882
C22 C47 1.405920
C23 C25 1.425272
C23 O24 1.342550
C25 C26 1.504014
C25 C49 1.407858
C26 N29 1.484843
C26 H28 1.112535
C26 H27 1.111802
N29 C31 1.477785
N29 H30 1.038122
C31 C59 1.524335
C31 H33 1.114779
C31 H32 1.111037
C34 C59 1.525302
C34 N37 1.471898
C34 H35 1.115496
C34 H36 1.111084
N37 C39 1.480465
N37 H38 1.033932
C39 C42 1.507571
C39 H41 1.113839
C39 H40 1.112723
C42 C43 1.407652
C43 C60 1.402082
C43 H44 1.102353
C45 C60 1.402491
C45 H46 1.102279
C47 C61 1.402109
C47 H48 1.102148
C49 C61 1.401896
C49 H50 1.102189
O51 C64 1.448442
O51 C52 1.368767
C52 C54 1.503915
C52 O53 1.216641
C54 H56 1.110130
C54 H57 1.105839
C54 H55 1.104364
C58 H81 1.112718
C58 H80 1.109671
C59 H83 1.113145
C59 H82 1.109330
C60 H79 1.099987
C61 H84 1.099953
O62 C85 1.660959
O62 C63 1.424433
C63 C64 1.536525
C63 C65 1.533993
C63 H66 1.114366
C64 C67 1.527048
C64 H68 1.107948
C65 C69 1.536246
C65 H70 1.110572
C65 H71 1.108712
C67 C72 1.537415
C67 H73 1.112951
C67 H74 1.109489
C69 C72 1.537069
C69 H76 1.114180
C69 H75 1.110187
C72 H78 1.112502
C72 H77 1.110089
C85 O87 1.224830
C85 O86 1.215347

Solvation input

CPCM Dielectric -0.02750299Eh

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 -4229.04053480 Eh
Nuclear Repulsion 8298.42691297 Eh
Electronic Energy -12527.46744777 Eh
One Electron Energy -22488.75006562 Eh
Two Electron Energy 9961.28261785 Eh
Potential Energy -8246.76276810 Eh
Kinetic Energy 4017.72223330 Eh
Virial Ratio 2.05259654
Dispersion correction -0.250784094 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 74.26678 -74.16405 0.10273
y -203.59857 206.39292 2.79434
z 159.83341 -161.51749 -1.68407
μ [Debye] 8.29694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4229.0405348 Eh
Final Single Point Energy -4229.29304685
CPCM Dielectric -0.02750299 Eh
Nuclear Repulsion 8298.42691297 Eh
Zero point vibrational energy 0.7078437 Eh
Dispersion correction -0.250784094 Eh

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