GENERAL INFO

Title: /Catalytic_cycle/MgMg TS2_MgMg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216048
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C31H43IMg2N4O7
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
Mg1 Mg2 3.034396
Mg1 I88 2.819440
Mg1 N9 2.184674
Mg1 N17 2.178623
Mg1 O24 2.047845
Mg1 O3 2.013316
Mg2 N37 2.222751
Mg2 N29 2.213098
Mg2 O24 2.082107
Mg2 O3 2.070609
Mg2 O62 1.964600
O3 C4 1.338095
C4 C5 1.428499
C4 C42 1.428248
C5 C6 1.503654
C5 C45 1.406788
C6 N9 1.494007
C6 H8 1.113431
C6 H7 1.111479
N9 C11 1.484484
N9 H10 1.033757
C11 C58 1.527779
C11 H13 1.112806
C11 H12 1.110587
C14 C58 1.528653
C14 N17 1.482187
C14 H15 1.113174
C14 H16 1.110807
N17 C19 1.492035
N17 H18 1.034272
C19 C22 1.503299
C19 H20 1.112946
C19 H21 1.111539
C22 C23 1.427984
C22 C47 1.406525
C23 C25 1.426413
C23 O24 1.344015
C25 C26 1.505668
C25 C49 1.407739
C26 N29 1.484208
C26 H27 1.112953
C26 H28 1.112923
N29 C31 1.476480
N29 H30 1.036743
C31 C59 1.525408
C31 H33 1.115662
C31 H32 1.111619
C34 C59 1.526565
C34 N37 1.472812
C34 H35 1.116006
C34 H36 1.111340
N37 C39 1.482379
N37 H38 1.033631
C39 C42 1.507447
C39 H40 1.114077
C39 H41 1.113476
C42 C43 1.407505
C43 C60 1.402476
C43 H44 1.102225
C45 C60 1.401932
C45 H46 1.102238
C47 C61 1.401637
C47 H48 1.102124
C49 C61 1.402222
C49 H50 1.102143
O51 C64 1.450798
O51 C52 1.363963
C52 C54 1.505393
C52 O53 1.218403
C54 H56 1.109602
C54 H57 1.105463
C54 H55 1.104709
C58 H81 1.112699
C58 H80 1.109607
C59 H83 1.113401
C59 H82 1.109567
C60 H79 1.100023
C61 H84 1.100001
O62 C63 1.401000
C63 C64 1.539828
C63 C65 1.539469
C63 H66 1.120830
C64 C67 1.527099
C64 H68 1.108309
C65 C69 1.535517
C65 H70 1.110795
C65 H71 1.109438
C67 C72 1.537158
C67 H73 1.112959
C67 H74 1.109908
C69 C72 1.536960
C69 H76 1.114258
C69 H75 1.110575
C72 H78 1.112769
C72 H77 1.110329
C85 O87 1.202925
C85 O86 1.198014

Solvation input

CPCM Dielectric -0.02863578Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
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 -2649.74842584 Eh
Nuclear Repulsion 7398.78757352 Eh
Electronic Energy -10048.53599936 Eh
One Electron Energy -18487.43191704 Eh
Two Electron Energy 8438.89591768 Eh
Potential Energy -5090.85279219 Eh
Kinetic Energy 2441.10436635 Eh
Virial Ratio 2.08547118
Dispersion correction -0.248916424 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 222.14599 -224.80729 -2.66130
y -31.91815 33.26577 1.34762
z 150.10224 -150.84112 -0.73888
μ [Debye] 7.81145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2649.74842584 Eh
CPCM Dielectric -0.02863578 Eh
Nuclear Repulsion 7398.78757352 Eh
Zero point vibrational energy 0.70757209 Eh
Dispersion correction -0.248916424 Eh

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