GENERAL INFO

Title: /Propyl_Optimizations 13_V_IV_5_OCH3_10_Cl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330419
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C30H70ClO15V5
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 6

Bond distances

Atom1 Atom2 Distance
V1 O10 2.029849
V1 O11 2.027310
V1 O13 2.011032
V1 O19 2.009666
V1 O6 1.573096
V2 O14 2.030818
V2 O11 2.019686
V2 O13 2.005138
V2 O16 1.998444
V2 O120 1.573924
V3 O17 2.039077
V3 O15 2.025115
V3 O18 2.019669
V3 O12 2.003880
V3 O7 1.574306
V4 O14 2.029889
V4 O18 2.023704
V4 O16 2.004726
V4 O12 1.999583
V4 O8 1.572933
V5 O17 2.040263
V5 O15 2.038540
V5 O19 2.020899
V5 O10 2.015954
V5 O9 1.575024
O10 C70 1.399567
O11 C80 1.399663
O12 C50 1.400807
O13 C40 1.402427
O14 C90 1.403280
O15 C60 1.410829
O16 C30 1.403674
O17 C110 1.400696
O18 C100 1.399725
O19 C20 1.403144
C20 C21 1.516809
C20 H23 1.098970
C20 H22 1.096639
C21 C24 1.518919
C21 H25 1.093774
C21 H26 1.093520
C24 H28 1.094686
C24 H27 1.094536
C24 H29 1.092560
C30 C31 1.517645
C30 H32 1.099957
C30 H33 1.099954
C31 C34 1.518060
C31 H36 1.090216
C31 H35 1.089586
C34 H39 1.095235
C34 H38 1.095190
C34 H37 1.091896
C40 C41 1.516088
C40 H43 1.099221
C40 H42 1.099045
C41 C44 1.518777
C41 H45 1.093602
C41 H46 1.093586
C44 H48 1.094597
C44 H49 1.094552
C44 H47 1.092516
C50 C51 1.515815
C50 H53 1.099688
C50 H52 1.099052
C51 C54 1.518737
C51 H55 1.093893
C51 H56 1.093619
C54 H59 1.094632
C54 H57 1.094573
C54 H58 1.092568
C60 C61 1.515185
C60 H63 1.098205
C60 H62 1.097632
C61 C64 1.517313
C61 H65 1.096500
C61 H66 1.094905
C64 H69 1.094714
C64 H67 1.093326
C64 H68 1.090428
C70 C71 1.518241
C70 H73 1.098188
C70 H72 1.097426
C71 C74 1.518414
C71 H76 1.096580
C71 H75 1.095011
C74 H78 1.094359
C74 H77 1.092845
C74 H79 1.091016
C80 C81 1.518209
C80 H82 1.097645
C80 H83 1.097115
C81 C84 1.518408
C81 H85 1.096630
C81 H86 1.094939
C84 H89 1.094424
C84 H87 1.092836
C84 H88 1.090996
C90 C91 1.516004
C90 H92 1.099731
C90 H93 1.099411
C91 C94 1.518944
C91 H96 1.093427
C91 H95 1.093394
C94 H98 1.094741
C94 H99 1.094634
C94 H97 1.092551
C100 C101 1.516425
C100 H103 1.100412
C100 H102 1.100295
C101 C104 1.517195
C101 H106 1.091399
C101 H105 1.090830
C104 H107 1.094798
C104 H108 1.094789
C104 H109 1.092781
C110 C111 1.516319
C110 H113 1.099713
C110 H112 1.099434
C111 C114 1.518791
C111 H115 1.093953
C111 H116 1.093741
C114 H119 1.094648
C114 H118 1.094495
C114 H117 1.092568

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -74.731133 74.777009 0.045876
y -7.278507 6.864690 -0.413817
z 6.635646 -6.384690 0.250957
μ [Debye] 1.2356

Quadrupole moment

NUC ELEC TOTAL
xx 11496.314253 -11820.001154 -323.686901
yy 12060.805991 -12383.623568 -322.817577
zz 7882.027282 -8169.538251 -287.510968
xy -308.804586 307.236780 -1.567806
xz 272.844109 -275.331064 -2.486955
yz 244.042211 -242.464185 1.578026
1/3 trace -311.338482
Anisotropy 36.213321

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 254
Occupied orbitals beta 249
Secondary orbitals alpha 1823
Secondary orbitals beta 1828
Number of basis functions 2077

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7492.118906027 Eh
D3 Dispersion correction -0.158554565
Multiplicity (from alpha-beta) 6
<S^2> 8.819 (expected value: 8.750)

IR spectrum

Selected frequency :


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