GENERAL INFO

Title: /Ethyl_Optimizations 08_V_IV_5_OCH3_10_HOCH3_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330441
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C24H62O17V5
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 O15 1.987172
V1 O11 1.987130
V1 O22 1.973001
V1 O13 1.972948
V1 O6 1.567183
V2 O15 1.996836
V2 O17 1.993235
V2 O19 1.960890
V2 O13 1.960306
V2 O7 1.569087
V3 O16 2.056655
V3 O18 1.988475
V3 O20 1.970340
V3 O14 1.913760
V3 O8 1.570343
V4 O12 2.056671
V4 O17 1.988448
V4 O19 1.970297
V4 O21 1.913813
V4 O9 1.570334
V5 O11 1.996872
V5 O18 1.993218
V5 O20 1.960865
V5 O22 1.960397
V5 O10 1.569076
O11 C23 1.421026
O12 C56 1.426454
O12 H61 1.047078
O13 C26 1.414809
O14 C27 1.406878
O15 C31 1.421029
O16 C32 1.426440
O16 H62 1.047065
O17 C38 1.420425
O18 C39 1.420411
O19 C44 1.416820
O20 C45 1.416822
O21 C50 1.406865
O22 C51 1.414815
C23 C75 1.510560
C23 H24 1.096257
C23 H25 1.096069
C26 C71 1.509634
C26 H29 1.092155
C26 H28 1.091452
C27 C87 1.513004
C27 H60 1.098092
C27 H30 1.095355
C31 C99 1.510559
C31 H33 1.096258
C31 H35 1.096069
C32 C37 1.507998
C32 H34 1.094550
C32 H36 1.094212
C37 H107 1.092564
C37 H106 1.092399
C37 H108 1.091096
C38 C67 1.510627
C38 H42 1.096765
C38 H40 1.095473
C39 C91 1.510627
C39 H41 1.096770
C39 H43 1.095468
C44 C83 1.509959
C44 H46 1.093359
C44 H48 1.091578
C45 C79 1.509968
C45 H49 1.093365
C45 H47 1.091579
C50 C63 1.513009
C50 H52 1.098101
C50 H54 1.095357
C51 C95 1.509636
C51 H55 1.092159
C51 H53 1.091450
C56 C57 1.507989
C56 H58 1.094542
C56 H59 1.094218
C57 H105 1.092565
C57 H104 1.092395
C57 H103 1.091099
C63 H65 1.093067
C63 H66 1.093003
C63 H64 1.092582
C67 H68 1.093131
C67 H70 1.090618
C67 H69 1.090584
C71 H74 1.092818
C71 H72 1.092714
C71 H73 1.092539
C75 H78 1.093131
C75 H76 1.090835
C75 H77 1.090412
C79 H82 1.093050
C79 H81 1.092714
C79 H80 1.092322
C83 H84 1.093051
C83 H86 1.092714
C83 H85 1.092326
C87 H90 1.093065
C87 H88 1.093002
C87 H89 1.092585
C91 H92 1.093132
C91 H94 1.090619
C91 H93 1.090587
C95 H98 1.092813
C95 H96 1.092716
C95 H97 1.092542
C99 H102 1.093130
C99 H100 1.090838
C99 H101 1.090411

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 1.611151 -1.604772 0.006379
y -144.953715 143.712980 -1.240735
z -0.249821 0.248923 -0.000897
μ [Debye] 3.1537

Quadrupole moment

NUC ELEC TOTAL
xx 11090.362500 -11361.123326 -270.760826
yy 10558.424057 -10810.729502 -252.305445
zz 5422.529812 -5647.267998 -224.738186
xy 1.803993 -1.893991 -0.089998
xz -17.258480 23.127559 5.869079
yz 2.518483 -2.492131 0.026352
1/3 trace -249.268152
Anisotropy 41.384584

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 231
Occupied orbitals beta 226
Secondary orbitals alpha 1637
Secondary orbitals beta 1642
Number of basis functions 1868

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -6949.039459264 Eh
D3 Dispersion correction -0.139966311
Multiplicity (from alpha-beta) 6
<S^2> 8.814 (expected value: 8.750)

IR spectrum

Selected frequency :


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