GENERAL INFO

Title: /Catalytic_cycle/ZnZn Int4_ZnZn
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215989
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C31H43IN4O7Zn2
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 I88 2.686241
Zn1 N9 2.146519
Zn1 N17 2.132878
Zn1 O24 2.101080
Zn1 O3 2.057721
Zn2 N37 2.134735
Zn2 N29 2.127304
Zn2 O3 2.126127
Zn2 O24 2.098168
Zn2 O87 1.967167
O3 C4 1.335460
C4 C42 1.430661
C4 C5 1.429792
C5 C6 1.500505
C5 C45 1.405848
C6 N9 1.490858
C6 H8 1.112265
C6 H7 1.111482
N9 C11 1.483857
N9 H10 1.032783
C11 C58 1.525328
C11 H13 1.112526
C11 H12 1.110169
C14 C58 1.526843
C14 N17 1.480984
C14 H15 1.113107
C14 H16 1.110455
N17 C19 1.491207
N17 H18 1.033256
C19 C22 1.499960
C19 H20 1.111471
C19 H21 1.111466
C22 C23 1.427929
C22 C47 1.405105
C23 C25 1.426763
C23 O24 1.338555
C25 C26 1.502257
C25 C49 1.407785
C26 N29 1.483080
C26 H28 1.113271
C26 H27 1.110461
N29 C31 1.477662
N29 H30 1.036526
C31 C59 1.524273
C31 H33 1.114753
C31 H32 1.107729
C34 C59 1.525987
C34 N37 1.474621
C34 H35 1.115123
C34 H36 1.110777
N37 C39 1.481507
N37 H38 1.034004
C39 C42 1.505157
C39 H41 1.113036
C39 H40 1.112094
C42 C43 1.407575
C43 C60 1.402060
C43 H44 1.102323
C45 C60 1.401585
C45 H46 1.102390
C47 C61 1.402222
C47 H48 1.102276
C49 C61 1.402222
C49 H50 1.102309
O51 C64 1.449203
O51 C52 1.366366
C52 C54 1.506607
C52 O53 1.217201
C54 H56 1.110092
C54 H57 1.106494
C54 H55 1.104251
C58 H81 1.112435
C58 H80 1.109563
C59 H83 1.113336
C59 H82 1.109485
C60 H79 1.099957
C61 H84 1.100002
O62 C63 1.438588
O62 C85 1.410280
C63 C64 1.535059
C63 C65 1.532050
C63 H66 1.113285
C64 C67 1.527849
C64 H68 1.106394
C65 C69 1.537578
C65 H70 1.110175
C65 H71 1.108877
C67 C72 1.538233
C67 H73 1.112760
C67 H74 1.109005
C69 C72 1.537657
C69 H76 1.113811
C69 H75 1.110134
C72 H78 1.112551
C72 H77 1.110085
C85 O87 1.287801
C85 O86 1.227898

Solvation input

CPCM Dielectric -0.03204654Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
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 -5808.34713474 Eh
Nuclear Repulsion 9216.82133018 Eh
Electronic Energy -15025.16846492 Eh
One Electron Energy -26528.03889897 Eh
Two Electron Energy 11502.87043405 Eh
Potential Energy -11402.77643785 Eh
Kinetic Energy 5594.42930310 Eh
Virial Ratio 2.03823765
Dispersion correction -0.244625167 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 190.77803 -192.87095 -2.09292
y -119.35360 122.36396 3.01036
z 163.37510 -165.13276 -1.75765
μ [Debye] 10.33481

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5808.34713474 Eh
Final Single Point Energy -5808.61431774
CPCM Dielectric -0.03204654 Eh
Nuclear Repulsion 9216.82133018 Eh
Zero point vibrational energy 0.70931996 Eh
Dispersion correction -0.244625167 Eh

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