GENERAL INFO

Title: /Catalytic_cycle/ZnMg Int8a_ZnMg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216014
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C39H57IMgN4O10Zn
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
Zn1 N37 2.135444
Zn1 N29 2.124510
Zn1 O3 2.115390
Zn1 O24 2.106337
Zn1 O88 2.081340
Mg2 N9 2.211878
Mg2 N17 2.185898
Mg2 O24 2.074700
Mg2 O3 2.034935
Mg2 O108 2.001567
O3 C4 1.329720
C4 C5 1.430716
C4 C42 1.429479
C5 C6 1.503427
C5 C45 1.406634
C6 N9 1.484168
C6 H7 1.113376
C6 H8 1.113154
N9 C11 1.476522
N9 H10 1.033891
C11 C58 1.525078
C11 H13 1.115653
C11 H12 1.111089
C14 C58 1.526085
C14 N17 1.473701
C14 H15 1.115764
C14 H16 1.110932
N17 C19 1.487186
N17 H18 1.033470
C19 C22 1.500336
C19 H21 1.112979
C19 H20 1.112148
C22 C23 1.430114
C22 C47 1.405107
C23 C25 1.428905
C23 O24 1.331640
C25 C26 1.500666
C25 C49 1.406938
C26 N29 1.483802
C26 H28 1.112748
C26 H27 1.110694
N29 C31 1.476682
N29 H30 1.035939
C31 C59 1.523985
C31 H33 1.114556
C31 H32 1.111607
C34 C59 1.524472
C34 N37 1.475489
C34 H35 1.114661
C34 H36 1.111550
N37 C39 1.484782
N37 H38 1.034209
C39 C42 1.501319
C39 H41 1.112563
C39 H40 1.111177
C42 C43 1.406756
C43 C60 1.401971
C43 H44 1.102559
C45 C60 1.402695
C45 H46 1.102519
C47 C61 1.403206
C47 H48 1.102370
C49 C61 1.402141
C49 H50 1.102390
O51 C64 1.449387
O51 C52 1.355807
C52 C54 1.505484
C52 O53 1.222168
C54 H57 1.109519
C54 H55 1.105842
C54 H56 1.104853
C58 H81 1.113442
C58 H80 1.109727
C59 H83 1.113043
C59 H82 1.109333
C60 H79 1.100063
C61 H84 1.099879
O62 C63 1.450365
O62 C85 1.344049
C63 C64 1.538973
C63 C65 1.528943
C63 H66 1.110141
C64 C67 1.532449
C64 H68 1.110025
C65 C69 1.531269
C65 H71 1.112149
C65 H70 1.106032
C67 C72 1.533438
C67 H73 1.112228
C67 H74 1.109230
C69 C72 1.534087
C69 H76 1.112982
C69 H75 1.109750
C72 H78 1.112774
C72 H77 1.109872
C85 O86 1.349082
C85 O87 1.217978
O86 C91 1.453160
O88 C89 1.434699
O88 H106 1.037209
C89 C92 1.543589
C89 C91 1.538868
C89 H90 1.111201
C91 C101 1.527626
C91 H104 1.107212
C92 C103 1.533844
C92 H93 1.111347
C92 H94 1.109064
H95 C103 1.109956
H96 C103 1.109207
H97 C102 1.110291
H98 C102 1.109994
H99 C101 1.108525
H100 C101 1.111218
C101 C102 1.544879
C102 C103 1.550380
O107 C109 1.263488
O108 C109 1.281136
C109 C110 1.523102
C110 H112 1.109790
C110 H111 1.108596
C110 H113 1.105178

Solvation input

CPCM Dielectric -0.02619854Eh

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 -4767.67732453 Eh
Nuclear Repulsion 11649.21923943 Eh
Electronic Energy -16416.89656396 Eh
One Electron Energy -29915.89877250 Eh
Two Electron Energy 13499.00220854 Eh
Potential Energy -9318.24585355 Eh
Kinetic Energy 4550.56852902 Eh
Virial Ratio 2.04771026
Dispersion correction -0.316137795 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -296.22790 295.59120 -0.63670
y 100.21220 -100.70041 -0.48821
z -94.64191 94.24337 -0.39854
μ [Debye] 2.27710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4767.67732453 Eh
Final Single Point Energy -4767.99696187
CPCM Dielectric -0.02619854 Eh
Nuclear Repulsion 11649.21923943 Eh
Zero point vibrational energy 0.92153854 Eh
Dispersion correction -0.316137795 Eh

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