GENERAL INFO

Title: /Catalytic_cycle/ZnMg TS3b_ZnMg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216006
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 N17 2.169263
Mg1 N9 2.159489
Mg1 O87 2.119585
Mg1 O24 2.061862
Mg1 O3 2.050601
Zn2 N29 2.119799
Zn2 N37 2.116536
Zn2 O24 2.111674
Zn2 O3 2.085154
Zn2 O53 2.037561
O3 C4 1.336915
C4 C5 1.432956
C4 C42 1.430083
C5 C6 1.505452
C5 C45 1.406611
C6 N9 1.487253
C6 H7 1.112564
C6 H8 1.111642
N9 C11 1.476720
N9 H10 1.033380
C11 C58 1.529075
C11 H13 1.114851
C11 H12 1.110720
C14 C58 1.529011
C14 N17 1.477337
C14 H15 1.114934
C14 H16 1.110706
N17 C19 1.485206
N17 H18 1.033622
C19 C22 1.505075
C19 H21 1.112829
C19 H20 1.110847
C22 C23 1.431737
C22 C47 1.406960
C23 C25 1.428954
C23 O24 1.342141
C25 C26 1.503813
C25 C49 1.407725
C26 N29 1.482382
C26 H28 1.112243
C26 H27 1.111516
N29 C31 1.475067
N29 H30 1.035018
C31 C59 1.525999
C31 H33 1.114443
C31 H32 1.110475
C34 C59 1.526439
C34 N37 1.474507
C34 H35 1.114661
C34 H36 1.110386
N37 C39 1.483205
N37 H38 1.034610
C39 C42 1.503503
C39 H41 1.112846
C39 H40 1.111991
C42 C43 1.407621
C43 C60 1.400813
C43 H44 1.102423
C45 C60 1.401877
C45 H46 1.102339
C47 C61 1.401576
C47 H48 1.102216
C49 C61 1.399792
C49 H50 1.102240
O51 C52 1.268941
C52 C54 1.521881
C52 O53 1.274663
C54 H56 1.109681
C54 H57 1.108359
C54 H55 1.105140
C58 H81 1.112917
C58 H80 1.109721
C59 H83 1.112871
C59 H82 1.109433
C60 H79 1.100028
C61 H84 1.099998
O62 C63 1.453771
O62 C85 1.358758
C63 C65 1.537377
C63 C64 1.533640
C63 H66 1.102248
C64 C67 1.505884
C64 H68 1.095598
C65 C69 1.534614
C65 H70 1.111189
C65 H71 1.109039
C67 C72 1.538064
C67 H74 1.108101
C67 H73 1.106647
C69 C72 1.535404
C69 H75 1.110766
C69 H76 1.109993
C72 H77 1.112188
C72 H78 1.109238
C85 O86 1.272348
C85 O87 1.261960

Solvation input

CPCM Dielectric -0.02501946Eh

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 -4229.03723385 Eh
Nuclear Repulsion 8474.62337853 Eh
Electronic Energy -12703.66061238 Eh
One Electron Energy -22843.33442833 Eh
Two Electron Energy 10139.67381595 Eh
Potential Energy -8246.67090435 Eh
Kinetic Energy 4017.63367050 Eh
Virial Ratio 2.05261892
Dispersion correction -0.256047301 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 194.09894 -194.39088 -0.29194
y -152.42536 150.96174 -1.46362
z -69.93685 70.12704 0.19019
μ [Debye] 3.82420

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4229.03723385 Eh
Final Single Point Energy -4229.29328157
CPCM Dielectric -0.02501946 Eh
Nuclear Repulsion 8474.62337853 Eh
Zero point vibrational energy 0.70788949 Eh
Dispersion correction -0.256047301 Eh

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