GENERAL INFO

Title: /Catalytic_cycle/ZnMg Int7a_ZnMg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216016
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C39H57IMgN4O10Zn
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 N29 2.133241
Zn1 N37 2.126904
Zn1 O24 2.108324
Zn1 O88 1.917364
Mg2 I105 2.972982
Mg2 N9 2.212935
Mg2 N17 2.175722
Mg2 O108 2.104013
Mg2 O3 2.102608
Mg2 O24 2.066066
O3 C4 1.364237
C4 C5 1.425906
C4 C42 1.421863
C5 C6 1.505520
C5 C45 1.408553
C6 N9 1.481295
C6 H7 1.112894
C6 H8 1.110167
N9 C11 1.477894
N9 H10 1.034148
C11 C58 1.527218
C11 H13 1.114997
C11 H12 1.110801
C14 C58 1.527855
C14 N17 1.475396
C14 H15 1.115001
C14 H16 1.110314
N17 C19 1.486759
N17 H18 1.032821
C19 C22 1.501544
C19 H21 1.112869
C19 H20 1.110824
C22 C23 1.432268
C22 C47 1.406868
C23 C25 1.429755
C23 O24 1.343024
C25 C26 1.500577
C25 C49 1.407231
C26 N29 1.480811
C26 H28 1.113193
C26 H27 1.112660
N29 C31 1.470970
N29 H30 1.032928
C31 C59 1.525321
C31 H33 1.115809
C31 H32 1.109680
C34 C59 1.525458
C34 N37 1.476976
C34 H35 1.115194
C34 H36 1.109301
N37 C39 1.483181
N37 H38 1.034329
C39 C42 1.499736
C39 H41 1.112100
C39 H40 1.110973
C42 C43 1.407764
C43 C60 1.400271
C43 H44 1.101789
C45 C60 1.400119
C45 H46 1.101875
C47 C61 1.401104
C47 H48 1.102109
C49 C61 1.401261
C49 H50 1.102106
O51 C64 1.448974
O51 C52 1.360565
C52 C54 1.508193
C52 O53 1.218473
C54 H57 1.108437
C54 H55 1.106781
C54 H56 1.104315
C58 H81 1.112820
C58 H80 1.109694
C59 H83 1.113390
C59 H82 1.109773
C60 H79 1.100041
C61 H84 1.099851
O62 C63 1.445526
O62 C85 1.346048
C63 C64 1.535788
C63 C65 1.527675
C63 H66 1.110127
C64 C67 1.531934
C64 H68 1.109964
C65 C69 1.531603
C65 H71 1.112107
C65 H70 1.105782
C67 C72 1.534573
C67 H73 1.112383
C67 H74 1.109286
C69 C72 1.534769
C69 H76 1.113030
C69 H75 1.109747
C72 H78 1.112732
C72 H77 1.109928
C85 O86 1.336905
C85 O87 1.221577
O86 C91 1.456093
O88 C89 1.383387
C89 C92 1.561064
C89 C91 1.540415
C89 H90 1.124744
C91 C101 1.527119
C91 H104 1.107488
C92 C103 1.532139
C92 H93 1.112877
C92 H94 1.109248
H95 C103 1.111772
H96 C103 1.110220
H97 C102 1.108003
H98 C102 1.110450
H99 C101 1.106602
H100 C101 1.110780
C101 C102 1.547876
C102 C103 1.545882
H106 O107 1.052376
O107 C109 1.314482
O108 C109 1.248076
C109 C110 1.498421
C110 H111 1.107846
C110 H112 1.107148
C110 H113 1.103828

Solvation input

CPCM Dielectric -0.02692900Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Zn 2.1000
Mg 1.7300
O 2.2940
C 1.8500
H 1.2000
N 1.8900
I 1.9800

Total SCF energy

Value Units
Total Energy -4767.64603807 Eh
Nuclear Repulsion 11672.29017108 Eh
Electronic Energy -16439.93620916 Eh
One Electron Energy -29962.55205276 Eh
Two Electron Energy 13522.61584361 Eh
Potential Energy -9318.13447860 Eh
Kinetic Energy 4550.48844053 Eh
Virial Ratio 2.04772182
Dispersion correction -0.322506451 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -298.79255 298.19431 -0.59824
y 77.38829 -76.50159 0.88670
z -95.57316 98.19975 2.62659
μ [Debye] 7.20864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4767.64603807 Eh
Final Single Point Energy -4767.98259121
CPCM Dielectric -0.026929 Eh
Nuclear Repulsion 11672.29017108 Eh
Zero point vibrational energy 0.92119424 Eh
Dispersion correction -0.322506451 Eh

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