GENERAL INFO

Title: /Propyl_Optimizations 09_V_IV_5_OCH3_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330423
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C30H70O15V5
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 6

Bond distances

Atom1 Atom2 Distance
V1 O11 1.995130
V1 O14 1.990435
V1 O12 1.966433
V1 O20 1.956392
V1 O6 1.569111
V2 O14 1.992476
V2 O15 1.992084
V2 O12 1.965261
V2 O17 1.960277
V2 O7 1.569166
V3 O13 1.983752
V3 O18 1.983384
V3 O19 1.981527
V3 O16 1.979197
V3 O8 1.565411
V4 O15 1.991369
V4 O13 1.989736
V4 O17 1.968259
V4 O19 1.960854
V4 O9 1.569103
V5 O11 1.985495
V5 O16 1.984605
V5 O20 1.972209
V5 O18 1.968102
V5 O10 1.568141
O11 C71 1.416259
O12 C81 1.415279
O13 C51 1.414970
O14 C41 1.416191
O15 C91 1.416833
O16 C61 1.414367
O17 C31 1.415859
O18 C111 1.411805
O19 C101 1.413898
O20 C21 1.414230
C21 C22 1.514117
C21 H23 1.092881
C21 H24 1.092606
C22 C25 1.518868
C22 H27 1.095832
C22 H26 1.095605
C25 H30 1.094034
C25 H28 1.091519
C25 H29 1.091465
C31 C32 1.513963
C31 H34 1.093236
C31 H33 1.093017
C32 C35 1.518791
C32 H36 1.095995
C32 H37 1.095577
C35 H38 1.094090
C35 H40 1.091562
C35 H39 1.091542
C41 C42 1.513965
C41 H43 1.098144
C41 H44 1.097995
C42 C45 1.519145
C42 H46 1.093361
C42 H47 1.093012
C45 H49 1.093891
C45 H50 1.093869
C45 H48 1.091456
C51 C52 1.513607
C51 H53 1.096642
C51 H54 1.096364
C52 C55 1.518931
C52 H57 1.093942
C52 H56 1.093552
C55 H60 1.093931
C55 H58 1.093745
C55 H59 1.091393
C61 C62 1.513208
C61 H63 1.096097
C61 H64 1.095431
C62 C65 1.518884
C62 H67 1.094189
C62 H66 1.094154
C65 H70 1.093883
C65 H69 1.093743
C65 H68 1.091303
C71 C72 1.513505
C71 H73 1.096626
C71 H74 1.096203
C72 C75 1.519039
C72 H77 1.093937
C72 H76 1.093494
C75 H78 1.094001
C75 H79 1.093801
C75 H80 1.091364
C81 C82 1.514231
C81 H84 1.093427
C81 H83 1.093033
C82 C85 1.518765
C82 H86 1.095890
C82 H87 1.095538
C85 H88 1.094011
C85 H90 1.091557
C85 H89 1.091538
C91 C92 1.513696
C91 H94 1.097637
C91 H93 1.096899
C92 C95 1.519191
C92 H97 1.093292
C92 H96 1.093209
C95 H98 1.093967
C95 H100 1.093830
C95 H99 1.091402
C101 C102 1.515131
C101 H104 1.093695
C101 H103 1.092162
C102 C105 1.518462
C102 H106 1.095808
C102 H107 1.095704
C105 H110 1.093598
C105 H109 1.091524
C105 H108 1.091084
C111 C112 1.515367
C111 H113 1.096111
C111 H114 1.094952
C112 C115 1.518263
C112 H116 1.095709
C112 H117 1.095112
C115 H118 1.093337
C115 H119 1.091449
C115 H120 1.090761

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x -4.072251 3.884726 -0.187526
y 4.429362 -4.360346 0.069016
z -3.512782 3.402008 -0.110774
μ [Debye] 0.5807

Quadrupole moment

NUC ELEC TOTAL
xx 12326.446192 -12606.719618 -280.273426
yy 12143.620442 -12424.271142 -280.650700
zz 6646.649994 -6893.263632 -246.613638
xy -16.162124 16.435801 0.273676
xz -176.481850 175.771602 -0.710249
yz 101.304958 -99.840789 1.464170
1/3 trace -269.179255
Anisotropy 33.970459

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 245
Occupied orbitals beta 240
Secondary orbitals alpha 1795
Secondary orbitals beta 1800
Number of basis functions 2040

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7031.960720952 Eh
D3 Dispersion correction -0.152866237
Multiplicity (from alpha-beta) 6
<S^2> 8.813 (expected value: 8.750)

IR spectrum

Selected frequency :


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