GENERAL INFO

Title: /Catalytic_cycle/ZnMg TS2_ZnMg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216010
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C31H43IMgN4O7Zn
Calculation type: Geometry optimization TS
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 2.687068
Zn1 N9 2.147696
Zn1 N17 2.131030
Zn1 O24 2.121603
Zn1 O3 2.059248
Mg2 N37 2.225186
Mg2 N29 2.220821
Mg2 O24 2.056961
Mg2 O3 2.050138
Mg2 O62 1.971366
O3 C4 1.335115
C4 C42 1.429443
C4 C5 1.427049
C5 C6 1.500728
C5 C45 1.406082
C6 N9 1.492167
C6 H8 1.112196
C6 H7 1.111286
N9 C11 1.484655
N9 H10 1.032653
C11 C58 1.525439
C11 H13 1.112397
C11 H12 1.110051
C14 C58 1.527067
C14 N17 1.480979
C14 H15 1.113093
C14 H16 1.110486
N17 C19 1.490169
N17 H18 1.033422
C19 C22 1.500269
C19 H21 1.111519
C19 H20 1.111501
C22 C23 1.426700
C22 C47 1.405502
C23 C25 1.427097
C23 O24 1.339620
C25 C26 1.505155
C25 C49 1.407711
C26 N29 1.483984
C26 H28 1.113114
C26 H27 1.112616
N29 C31 1.476201
N29 H30 1.036494
C31 C59 1.525384
C31 H33 1.115813
C31 H32 1.111557
C34 C59 1.526467
C34 N37 1.472629
C34 H35 1.116115
C34 H36 1.111271
N37 C39 1.482100
N37 H38 1.033447
C39 C42 1.507136
C39 H40 1.113933
C39 H41 1.113647
C42 C43 1.407290
C43 C60 1.402719
C43 H44 1.102335
C45 C60 1.402024
C45 H46 1.102321
C47 C61 1.402086
C47 H48 1.102227
C49 C61 1.402505
C49 H50 1.102270
O51 C64 1.450416
O51 C52 1.364189
C52 C54 1.505053
C52 O53 1.218396
C54 H56 1.109861
C54 H57 1.105387
C54 H55 1.104742
C58 H81 1.112412
C58 H80 1.109537
C59 H83 1.113419
C59 H82 1.109582
C60 H79 1.100010
C61 H84 1.100025
O62 C63 1.401103
C63 C64 1.540109
C63 C65 1.539278
C63 H66 1.120410
C64 C67 1.527093
C64 H68 1.108320
C65 C69 1.535450
C65 H70 1.110835
C65 H71 1.109243
C67 C72 1.537140
C67 H73 1.113021
C67 H74 1.109931
C69 C72 1.537036
C69 H76 1.114326
C69 H75 1.110597
C72 H78 1.112773
C72 H77 1.110368
C85 O87 1.202902
C85 O86 1.199008

Solvation input

CPCM Dielectric -0.02460444Eh

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 -4229.05303640 Eh
Nuclear Repulsion 8254.56902993 Eh
Electronic Energy -12483.62206632 Eh
One Electron Energy -22400.88982805 Eh
Two Electron Energy 9917.26776173 Eh
Potential Energy -8246.76672214 Eh
Kinetic Energy 4017.71368574 Eh
Virial Ratio 2.05260189
Dispersion correction -0.250982475 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -219.41393 222.39309 2.97916
y 29.24086 -30.73947 -1.49861
z 157.28412 -158.66730 -1.38318
μ [Debye] 9.17670

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4229.0530364 Eh
Final Single Point Energy -4229.30561185
CPCM Dielectric -0.02460444 Eh
Nuclear Repulsion 8254.56902993 Eh
Zero point vibrational energy 0.707015 Eh
Dispersion correction -0.250982475 Eh

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