GENERAL INFO

Title: /Propyl_Optimizations 07_V_IV_4_OCH3_8_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330425
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C30H72O14V4
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 -0
Multiplicity 5

Bond distances

Atom1 Atom2 Distance
V1 O9 1.992480
V1 O17 1.980663
V1 O8 1.975939
V1 O11 1.972755
V1 O5 1.567395
V2 O11 2.007522
V2 O12 1.991895
V2 O14 1.963272
V2 O9 1.945751
V2 O118 1.570473
V3 O10 2.062033
V3 O12 1.991391
V3 O14 1.968353
V3 O16 1.906870
V3 O6 1.571834
V4 O15 2.051994
V4 O8 1.982235
V4 O17 1.973465
V4 O13 1.928632
V4 O7 1.568495
O8 C68 1.417692
O9 C78 1.413154
O10 C48 1.422988
O10 H119 1.035927
O11 C38 1.415104
O12 C88 1.414551
O13 C58 1.404111
O14 C28 1.416981
O15 C108 1.426954
O15 H120 1.039735
O16 C98 1.408808
O17 C18 1.411718
C18 C19 1.515165
C18 H21 1.096611
C18 H20 1.094807
C19 C22 1.518292
C19 H24 1.095827
C19 H23 1.094805
C22 H27 1.093505
C22 H26 1.091580
C22 H25 1.090829
C28 C29 1.513879
C28 H30 1.093031
C28 H31 1.092598
C29 C32 1.518576
C29 H34 1.095826
C29 H33 1.095618
C32 H36 1.093991
C32 H37 1.091619
C32 H35 1.091402
C38 C39 1.513875
C38 H40 1.096849
C38 H41 1.096706
C39 C42 1.518792
C39 H43 1.094588
C39 H44 1.093691
C42 H45 1.093969
C42 H47 1.093627
C42 H46 1.091400
C48 C49 1.513504
C48 H51 1.095503
C48 H50 1.092442
C49 C52 1.518602
C49 H54 1.095732
C49 H53 1.095104
C52 H56 1.092899
C52 H55 1.092170
C52 H57 1.091659
C58 C59 1.515349
C58 H60 1.099782
C58 H61 1.097121
C59 C62 1.518426
C59 H64 1.094985
C59 H63 1.094831
C62 H67 1.094041
C62 H65 1.093873
C62 H66 1.091481
C68 C69 1.513355
C68 H71 1.094581
C68 H70 1.094096
C69 C72 1.518887
C69 H73 1.094654
C69 H74 1.094125
C72 H75 1.093969
C72 H77 1.093869
C72 H76 1.091324
C78 C79 1.514140
C78 H80 1.094621
C78 H81 1.092765
C79 C82 1.518244
C79 H84 1.095630
C79 H83 1.095464
C82 H86 1.093840
C82 H85 1.091547
C82 H87 1.091012
C88 C89 1.514172
C88 H91 1.097737
C88 H90 1.096932
C89 C92 1.519109
C89 H94 1.093556
C89 H93 1.093229
C92 H97 1.093936
C92 H96 1.093919
C92 H95 1.091497
C98 C99 1.517253
C98 H100 1.098113
C98 H101 1.094960
C99 C102 1.518970
C99 H103 1.096000
C99 H104 1.095787
C102 H107 1.093954
C102 H105 1.092137
C102 H106 1.091260
C108 C109 1.511287
C108 H110 1.094535
C108 H111 1.093473
C109 C112 1.518759
C109 H114 1.095198
C109 H113 1.094507
C112 H116 1.094039
C112 H117 1.092074
C112 H115 1.091733

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -22.173933 21.591013 -0.582919
y 36.268224 -35.418554 0.849670
z 33.485181 -33.290993 0.194188
μ [Debye] 2.6651

Quadrupole moment

NUC ELEC TOTAL
xx 10618.121400 -10883.568199 -265.446799
yy 10626.681248 -10882.141147 -255.459900
zz 7196.674293 -7434.648236 -237.973944
xy -36.343032 28.867056 -7.475976
xz -266.020852 263.347316 -2.673536
yz -809.855539 811.266853 1.411314
1/3 trace -252.960214
Anisotropy 27.842714

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 230
Occupied orbitals beta 226
Secondary orbitals alpha 1746
Secondary orbitals beta 1750
Number of basis functions 1976

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -6014.006482393 Eh
D3 Dispersion correction -0.151002630
Multiplicity (from alpha-beta) 5
<S^2> 6.050 (expected value: 6.000)

IR spectrum

Selected frequency :


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