GENERAL INFO

Title: /Catalytic_cycle/ZnMg Int6a_ZnMg_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216019
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C37H53IMgN4O8Zn
Calculation type: Single point
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 I105 3.062610
Mg1 N17 2.191332
Mg1 N9 2.182201
Mg1 O87 2.103763
Mg1 O3 2.046325
Mg1 O24 2.024118
Zn2 O3 2.193910
Zn2 O24 2.149012
Zn2 N29 2.137040
Zn2 N37 2.118261
Zn2 O88 1.921223
O3 C4 1.333817
C4 C5 1.432553
C4 C42 1.429690
C5 C6 1.503719
C5 C45 1.406403
C6 N9 1.484332
C6 H7 1.113258
C6 H8 1.111183
N9 C11 1.475218
N9 H10 1.034572
C11 C58 1.527939
C11 H13 1.115280
C11 H12 1.111180
C14 C58 1.527119
C14 N17 1.477557
C14 H15 1.115062
C14 H16 1.111126
N17 C19 1.485793
N17 H18 1.034146
C19 C22 1.505508
C19 H21 1.113018
C19 H20 1.112441
C22 C23 1.430982
C22 C47 1.406959
C23 C25 1.429010
C23 O24 1.332749
C25 C26 1.503280
C25 C49 1.406738
C26 N29 1.484664
C26 H27 1.114201
C26 H28 1.112613
N29 C31 1.473466
N29 H30 1.033827
C31 C59 1.525440
C31 H33 1.115457
C31 H32 1.111044
C34 C59 1.525931
C34 N37 1.473718
C34 H35 1.115314
C34 H36 1.111087
N37 C39 1.485930
N37 H38 1.034783
C39 C42 1.501129
C39 H41 1.112443
C39 H40 1.112380
C42 C43 1.406942
C43 C60 1.402612
C43 H44 1.102389
C45 C60 1.401843
C45 H46 1.102448
C47 C61 1.402409
C47 H48 1.102511
C49 C61 1.402334
C49 H50 1.102406
O51 C64 1.446581
O51 C52 1.365725
C52 C54 1.503256
C52 O53 1.219192
C54 H57 1.110443
C54 H55 1.105330
C54 H56 1.103418
C58 H81 1.112937
C58 H80 1.109685
C59 H83 1.113111
C59 H82 1.109575
C60 H79 1.099975
C61 H84 1.100077
O62 C63 1.466380
O62 C85 1.335337
C63 C65 1.531883
C63 C64 1.529281
C63 H66 1.108850
C64 C67 1.534040
C64 H68 1.105073
C65 C69 1.536408
C65 H70 1.109222
C65 H71 1.108320
C67 C72 1.534628
C67 H73 1.112188
C67 H74 1.108702
C69 C72 1.534920
C69 H76 1.112868
C69 H75 1.109454
C72 H78 1.112725
C72 H77 1.109560
C85 O86 1.316402
C85 O87 1.237340
O86 C89 1.482643
O88 C91 1.393321
C89 C91 1.564681
C89 C92 1.530144
C89 H90 1.103928
C91 C101 1.536055
C91 H104 1.119984
C92 C103 1.535534
C92 H93 1.112079
C92 H94 1.110051
H95 C103 1.109095
H96 C103 1.109616
H97 C102 1.108430
H98 C102 1.111722
H99 C101 1.109157
H100 C101 1.113130
C101 C102 1.545400
C102 C103 1.547710

Solvation input

CPCM Dielectric -0.02817861Eh

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 -4541.49363711 Eh
Nuclear Repulsion 10409.69079472 Eh
Electronic Energy -14951.18443184 Eh
One Electron Energy -27131.86532495 Eh
Two Electron Energy 12180.68089311 Eh
Potential Energy -8883.34925661 Eh
Kinetic Energy 4341.85561950 Eh
Virial Ratio 2.04597988
Dispersion correction -0.296276161 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 286.76253 -284.22933 2.53320
y -144.17713 144.21324 0.03611
z 3.56349 -5.05522 -1.49173
μ [Debye] 7.47291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4541.49363711 Eh
Final Single Point Energy -4541.78991328
CPCM Dielectric -0.02817861 Eh
Nuclear Repulsion 10409.69079472 Eh
Dispersion correction -0.296276161 Eh

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