GENERAL INFO

Title: /Ethyl_Optimizations 14_V_IV_6_OCH3_12_HOCH3_2_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330433
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C28H72ClO20V6
Calculation type: Geometry optimization Minimum
Method(s): U-DFT (pbe0, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry
Symmetry group of the molecule c1
Symmetry operators: c1(z)
Charge -1
Multiplicity 7

Bond distances

Atom1 Atom2 Distance
V2 O24 2.014826
V2 O13 1.992181
V2 O67 1.978263
V2 O17 1.931925
V2 O8 1.576283
V3 O14 2.028024
V3 O18 1.998933
V3 O16 1.975842
V3 O23 1.947555
V3 O56 1.570451
V4 O62 2.051803
V4 O15 2.021463
V4 O19 1.993390
V4 O21 1.971638
V4 O9 1.573662
V5 O20 2.015766
V5 O18 2.007125
V5 O16 1.950372
V5 O22 1.950298
V5 O10 1.574285
V6 O14 2.028828
V6 O19 2.006836
V6 O23 1.983460
V6 O21 1.981341
V6 O11 1.572245
V7 O20 2.000717
V7 O13 1.988429
V7 O22 1.973384
V7 O24 1.956947
V7 O12 1.571631
O13 C25 1.414089
O14 C57 1.423835
O15 C28 1.417197
O15 H72 1.071930
O16 C29 1.418214
O17 C33 1.400092
O18 C34 1.417397
O19 C39 1.411923
O20 C40 1.416987
O21 C45 1.405930
O22 C46 1.413088
O23 C50 1.405542
O24 C51 1.407918
C25 C94 1.512766
C25 H26 1.094350
C25 H27 1.094206
C28 C74 1.511556
C28 H30 1.092779
C28 H31 1.090635
C29 C110 1.509993
C29 H60 1.091858
C29 H32 1.091288
C33 C98 1.514253
C33 H37 1.101390
C33 H35 1.097805
C34 C86 1.510776
C34 H36 1.096458
C34 H38 1.095463
C39 C78 1.513180
C39 H41 1.097245
C39 H43 1.097201
C40 C114 1.510845
C40 H42 1.095810
C40 H44 1.095207
C45 C102 1.513044
C45 H61 1.093404
C45 H48 1.092830
C46 C90 1.511635
C46 H49 1.090965
C46 H47 1.090679
C50 C82 1.512704
C50 H52 1.093911
C50 H54 1.092925
C51 C118 1.513002
C51 H53 1.096098
C51 H55 1.093166
C57 C106 1.508878
C57 H59 1.095620
C57 H58 1.094263
O62 C63 1.420383
O62 H73 1.071015
C63 C66 1.509773
C63 H64 1.094576
C63 H65 1.093788
C66 H127 1.093561
C66 H125 1.092688
C66 H126 1.090611
O67 C68 1.403214
C68 C70 1.515386
C68 H71 1.099669
C68 H69 1.098400
C70 H123 1.094284
C70 H124 1.093531
C70 H122 1.091868
C74 H76 1.093819
C74 H75 1.092906
C74 H77 1.092485
C78 H79 1.094326
C78 H80 1.090661
C78 H81 1.090331
C82 H84 1.093820
C82 H83 1.092628
C82 H85 1.092618
C86 H87 1.093461
C86 H88 1.092375
C86 H89 1.091457
C90 H91 1.093898
C90 H92 1.092645
C90 H93 1.091259
C94 H96 1.093915
C94 H97 1.092055
C94 H95 1.091622
C98 H100 1.094601
C98 H101 1.090108
C98 H99 1.088583
C102 H105 1.094063
C102 H103 1.091552
C102 H104 1.091210
C106 H109 1.093918
C106 H107 1.092340
C106 H108 1.089925
C110 H111 1.093734
C110 H113 1.092046
C110 H112 1.091731
C114 H117 1.093430
C114 H115 1.092641
C114 H116 1.091707
C118 H120 1.093839
C118 H121 1.092175
C118 H119 1.091932

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -0.256468 0.219234 -0.037234
y -82.938422 82.602718 -0.335703
z -65.828165 66.017534 0.189369
μ [Debye] 0.9842

Quadrupole moment

NUC ELEC TOTAL
xx 15819.444105 -16185.692346 -366.248241
yy 14148.172611 -14498.789124 -350.616513
zz 7146.612972 -7444.922445 -298.309473
xy -380.491565 384.844333 4.352768
xz -273.399194 272.042156 -1.357039
yz -275.429684 280.315517 4.885833
1/3 trace -338.391409
Anisotropy 62.705704

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 281
Occupied orbitals beta 275
Secondary orbitals alpha 1946
Secondary orbitals beta 1952
Number of basis functions 2227

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -8737.067601974 Eh
D3 Dispersion correction -0.182510964
Multiplicity (from alpha-beta) 7
<S^2> 12.079 (expected value: 12.000)

IR spectrum

Selected frequency :


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