GENERAL INFO

Title: /Catalytic_cycle/ZnMg Int6b_ZnMg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216018
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C31H43IMgN4O7Zn
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
Mg1 I88 2.999042
Mg1 O87 2.213502
Mg1 N17 2.173283
Mg1 N9 2.169697
Mg1 O24 2.048846
Mg1 O3 2.037148
Zn2 N37 2.147275
Zn2 O24 2.128477
Zn2 O3 2.123556
Zn2 N29 2.119093
Zn2 O53 1.986711
O3 C4 1.337780
C4 C5 1.433657
C4 C42 1.430006
C5 C6 1.504800
C5 C45 1.406914
C6 N9 1.487189
C6 H7 1.112547
C6 H8 1.110660
N9 C11 1.477501
N9 H10 1.033719
C11 C58 1.528562
C11 H13 1.114616
C11 H12 1.110878
C14 C58 1.528470
C14 N17 1.477846
C14 H15 1.114616
C14 H16 1.110893
N17 C19 1.485486
N17 H18 1.033939
C19 C22 1.504950
C19 H21 1.112667
C19 H20 1.109499
C22 C23 1.433565
C22 C47 1.407756
C23 C25 1.429753
C23 O24 1.343330
C25 C26 1.501679
C25 C49 1.407816
C26 N29 1.484850
C26 H27 1.114344
C26 H28 1.113104
N29 C31 1.474704
N29 H30 1.035882
C31 C59 1.524607
C31 H33 1.115125
C31 H32 1.111383
C34 C59 1.524472
C34 N37 1.473317
C34 H35 1.115461
C34 H36 1.111127
N37 C39 1.482468
N37 H38 1.034844
C39 C42 1.502634
C39 H41 1.113315
C39 H40 1.111792
C42 C43 1.407672
C43 C60 1.400850
C43 H44 1.102459
C45 C60 1.401373
C45 H46 1.102407
C47 C61 1.400449
C47 H48 1.102317
C49 C61 1.400192
C49 H50 1.102298
O51 C52 1.246969
C52 C54 1.528666
C52 O53 1.298370
C54 H56 1.110293
C54 H57 1.108885
C54 H55 1.105784
C58 H81 1.112741
C58 H80 1.109697
C59 H83 1.113089
C59 H82 1.109510
C60 H79 1.100067
C61 H84 1.100078
O62 C63 1.465764
O62 C85 1.333252
C63 C64 1.552313
C63 C65 1.524812
C63 H66 1.104186
C64 C67 1.515384
C64 O86 1.470420
C64 H68 1.108619
C65 C69 1.534310
C65 H70 1.111026
C65 H71 1.109110
C67 C72 1.544883
C67 H73 1.110645
C67 H74 1.108473
C69 C72 1.551241
C69 H75 1.111600
C69 H76 1.108428
C72 H77 1.109245
C72 H78 1.108653
C85 O86 1.332367
C85 O87 1.231331

Solvation input

CPCM Dielectric -0.02187820Eh

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 -4229.07208189 Eh
Nuclear Repulsion 8467.76544590 Eh
Electronic Energy -12696.83752779 Eh
One Electron Energy -22828.98421278 Eh
Two Electron Energy 10132.14668499 Eh
Potential Energy -8246.83432964 Eh
Kinetic Energy 4017.76224775 Eh
Virial Ratio 2.05259391
Dispersion correction -0.248345299 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 196.61945 -194.75437 1.86508
y -164.75690 164.31473 -0.44217
z -68.47087 68.03105 -0.43983
μ [Debye] 4.99868

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4229.07208189 Eh
Final Single Point Energy -4229.32672759
CPCM Dielectric -0.0218782 Eh
Nuclear Repulsion 8467.7654459 Eh
Zero point vibrational energy 0.70963592 Eh
Dispersion correction -0.248345299 Eh

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