GENERAL INFO

Title: /Propyl_Optimizations 05_V_IV_3_OCH3_6_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330426
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C24H58O11V3
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 4

Bond distances

Atom1 Atom2 Distance
V1 O6 2.168877
V1 O9 1.973187
V1 O7 1.955814
V1 O13 1.861081
V1 O4 1.578986
V2 O9 1.991739
V2 O10 1.988815
V2 O7 1.979852
V2 O11 1.975591
V2 O94 1.565418
V3 O8 2.136038
V3 O10 1.964112
V3 O11 1.960839
V3 O12 1.864927
V3 O5 1.578931
O6 C54 1.439352
O6 H96 0.976922
O7 C64 1.412599
O8 C44 1.433528
O8 H95 0.974140
O9 C34 1.417853
O10 C74 1.411728
O11 C24 1.414709
O12 C84 1.396409
O13 C14 1.396309
C14 C15 1.516984
C14 H17 1.099765
C14 H16 1.099108
C15 C18 1.518180
C15 H20 1.094811
C15 H19 1.094205
C18 H22 1.093642
C18 H21 1.093622
C18 H23 1.091746
C24 C25 1.514535
C24 H27 1.094052
C24 H26 1.093273
C25 C28 1.518780
C25 H29 1.095843
C25 H30 1.095627
C28 H32 1.094361
C28 H33 1.091648
C28 H31 1.091492
C34 C35 1.513681
C34 H36 1.097349
C34 H37 1.095500
C35 C38 1.519186
C35 H40 1.093370
C35 H39 1.092840
C38 H42 1.094179
C38 H43 1.093802
C38 H41 1.091535
C44 C45 1.512276
C44 H47 1.096193
C44 H46 1.090752
C45 C48 1.520671
C45 H49 1.095199
C45 H50 1.092680
C48 H52 1.094707
C48 H51 1.094137
C48 H53 1.091328
C54 C55 1.508040
C54 H56 1.095246
C54 H57 1.092876
C55 C58 1.519371
C55 H59 1.094645
C55 H60 1.094331
C58 H62 1.093506
C58 H61 1.091909
C58 H63 1.091830
C64 C65 1.513021
C64 H67 1.093616
C64 H66 1.092495
C65 C68 1.518445
C65 H70 1.095190
C65 H69 1.094922
C68 H72 1.093962
C68 H71 1.093882
C68 H73 1.091267
C74 C75 1.512722
C74 H77 1.098049
C74 H76 1.096518
C75 C78 1.518554
C75 H80 1.094348
C75 H79 1.093304
C78 H81 1.094330
C78 H82 1.093401
C78 H83 1.091407
C84 C85 1.518293
C84 H87 1.100142
C84 H86 1.099353
C85 C88 1.518154
C85 H90 1.094289
C85 H89 1.093264
C88 H91 1.094413
C88 H93 1.093924
C88 H92 1.092014

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 8.318528 -8.324484 -0.005956
y -28.532306 29.904970 1.372664
z 19.245648 -19.313805 -0.068158
μ [Debye] 3.4933

Quadrupole moment

NUC ELEC TOTAL
xx 10778.177192 -10968.584265 -190.407073
yy 4646.680077 -4846.570781 -199.890704
zz 5432.623771 -5628.267773 -195.644002
xy 532.624780 -530.982574 1.642205
xz 457.844761 -443.989084 13.855677
yz -226.814005 227.584899 0.770894
1/3 trace -195.313926
Anisotropy 25.563886

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 181
Occupied orbitals beta 178
Secondary orbitals alpha 1387
Secondary orbitals beta 1390
Number of basis functions 1568

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -4607.580369569 Eh
D3 Dispersion correction -0.106625843
Multiplicity (from alpha-beta) 4
<S^2> 3.788 (expected value: 3.750)

IR spectrum

Selected frequency :


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