GENERAL INFO

Title: /Propyl_Optimizations 15_V_IV_6_OCH3_12_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330414
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C36H84FO18V6
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
V1 O12 2.000899
V1 O16 1.981584
V1 O23 1.971108
V1 O14 1.948365
V1 O7 1.573287
V2 O17 2.022774
V2 O15 2.011772
V2 O13 2.008571
V2 O22 1.998552
V2 O24 1.582481
V3 O16 2.012954
V3 O18 1.986913
V3 O14 1.981654
V3 O20 1.934657
V3 O8 1.573299
V4 O19 2.010211
V4 O17 1.988141
V4 O21 1.978921
V4 O15 1.936942
V4 O9 1.573771
V5 O18 2.021679
V5 O13 2.013429
V5 O20 2.010310
V5 O22 2.000196
V5 O10 1.579978
V6 O12 1.990107
V6 O19 1.989784
V6 O23 1.965116
V6 O21 1.949360
V6 O11 1.574207
O12 C75 1.412332
O13 C115 1.403626
O14 C45 1.412007
O15 C95 1.403394
O16 C125 1.409928
O17 C65 1.410530
O18 C55 1.410014
O19 C135 1.413290
O20 C105 1.403497
O21 C25 1.412094
O22 C35 1.401195
O23 C85 1.410141
C25 C26 1.516901
C25 H27 1.092985
C25 H28 1.092956
C26 C29 1.519311
C26 H31 1.096172
C26 H30 1.095126
C29 H32 1.094136
C29 H34 1.092606
C29 H33 1.091828
C35 C36 1.517926
C35 H38 1.095980
C35 H37 1.095529
C36 C39 1.519582
C36 H41 1.097000
C36 H40 1.095654
C39 H44 1.094697
C39 H43 1.093060
C39 H42 1.091701
C45 C46 1.517086
C45 H47 1.092451
C45 H48 1.092442
C46 C49 1.519257
C46 H51 1.096511
C46 H50 1.095987
C49 H53 1.093522
C49 H52 1.092773
C49 H54 1.091384
C55 C56 1.516314
C55 H58 1.098896
C55 H57 1.097275
C56 C59 1.519539
C56 H61 1.091963
C56 H60 1.091772
C59 H63 1.095144
C59 H64 1.094657
C59 H62 1.092505
C65 C66 1.516597
C65 H67 1.099044
C65 H68 1.096946
C66 C69 1.519523
C66 H71 1.092245
C66 H70 1.091610
C69 H73 1.095141
C69 H72 1.094450
C69 H74 1.092451
C75 C76 1.515270
C75 H77 1.096966
C75 H78 1.096958
C76 C79 1.519372
C76 H81 1.092895
C76 H80 1.092388
C79 H84 1.094500
C79 H83 1.094408
C79 H82 1.092187
C85 C86 1.515841
C85 H87 1.093229
C85 H88 1.091578
C86 C89 1.519240
C86 H90 1.096233
C86 H91 1.095658
C89 H93 1.094331
C89 H94 1.092417
C89 H92 1.091306
C95 C96 1.516860
C95 H98 1.096164
C95 H97 1.095123
C96 C99 1.519104
C96 H101 1.096884
C96 H100 1.096160
C99 H102 1.094199
C99 H104 1.092974
C99 H103 1.091003
C105 C106 1.513559
C105 H108 1.099115
C105 H107 1.097510
C106 C109 1.516560
C106 H110 1.089939
C106 H111 1.088830
C109 H112 1.095277
C109 H113 1.094300
C109 H114 1.093125
C115 C116 1.517920
C115 H118 1.100449
C115 H117 1.100162
C116 C119 1.519166
C116 H120 1.091841
C116 H121 1.091742
C119 H122 1.095042
C119 H123 1.094968
C119 H124 1.092759
C125 C126 1.515620
C125 H127 1.098429
C125 H128 1.097474
C126 C129 1.519345
C126 H130 1.092849
C126 H131 1.091839
C129 H132 1.094745
C129 H134 1.094504
C129 H133 1.092236
C135 C136 1.515638
C135 H138 1.097052
C135 H137 1.095872
C136 C139 1.519504
C136 H141 1.092385
C136 H140 1.092234
C139 H144 1.094749
C139 H142 1.094419
C139 H143 1.092279

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -21.574012 20.055729 -1.518282
y 47.414554 -46.736291 0.678263
z 3.466841 -3.613256 -0.146415
μ [Debye] 4.2430

Quadrupole moment

NUC ELEC TOTAL
xx 18696.098371 -19082.872010 -386.773638
yy 16650.164354 -17033.271955 -383.107602
zz 8902.355509 -9230.775650 -328.420141
xy -125.722328 126.396927 0.674599
xz 127.052432 -130.596905 -3.544473
yz 104.452752 -101.034996 3.417755
1/3 trace -366.100460
Anisotropy 57.260307

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 299
Occupied orbitals beta 293
Secondary orbitals alpha 2180
Secondary orbitals beta 2186
Number of basis functions 2479

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -8538.279577451 Eh
D3 Dispersion correction -0.192017937
Multiplicity (from alpha-beta) 7
<S^2> 12.079 (expected value: 12.000)

IR spectrum

Selected frequency :


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