GENERAL INFO

Title: /Propyl_Optimizations 13_V_IV_5_OCH3_10_F
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330418
Program: TURBOMOLE 7.3
Author: Duggan, Genevieve
Formula: C30H70FO15V5
Calculation type: Geometry optimization TS
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 2.000838
V1 O13 1.994201
V1 O19 1.983007
V1 O11 1.973218
V1 O6 1.576549
V2 O14 2.007005
V2 O13 2.006256
V2 O16 1.990693
V2 O11 1.988365
V2 O120 1.577886
V3 O12 1.989816
V3 O15 1.977099
V3 O17 1.973186
V3 O18 1.964911
V3 O7 1.574451
V4 O12 2.001691
V4 O14 1.997695
V4 O18 1.978382
V4 O16 1.976550
V4 O8 1.576276
V5 O10 1.988544
V5 O17 1.977867
V5 O15 1.974586
V5 O19 1.964454
V5 O9 1.573522
O10 C70 1.404810
O11 C80 1.397909
O12 C50 1.404533
O13 C40 1.404287
O14 C90 1.404226
O15 C60 1.401013
O16 C30 1.396422
O17 C110 1.401430
O18 C100 1.400610
O19 C20 1.401299
C20 C21 1.517454
C20 H22 1.095031
C20 H23 1.094807
C21 C24 1.518375
C21 H26 1.096769
C21 H25 1.094402
C24 H29 1.094289
C24 H28 1.092863
C24 H27 1.090750
C30 C31 1.516571
C30 H32 1.100391
C30 H33 1.100061
C31 C34 1.517066
C31 H35 1.090925
C31 H36 1.089554
C34 H39 1.094940
C34 H37 1.094725
C34 H38 1.092942
C40 C41 1.516643
C40 H42 1.100133
C40 H43 1.099671
C41 C44 1.519028
C41 H45 1.092907
C41 H46 1.092782
C44 H47 1.094942
C44 H49 1.094685
C44 H48 1.092603
C50 C51 1.515549
C50 H53 1.098539
C50 H52 1.098092
C51 C54 1.518835
C51 H56 1.093683
C51 H55 1.093260
C54 H57 1.094789
C54 H58 1.094449
C54 H59 1.092450
C60 C61 1.517543
C60 H62 1.096602
C60 H63 1.096302
C61 C64 1.517842
C61 H65 1.096691
C61 H66 1.094353
C64 H69 1.094014
C64 H67 1.092685
C64 H68 1.090280
C70 C71 1.515628
C70 H73 1.098630
C70 H72 1.098321
C71 C74 1.518881
C71 H76 1.093752
C71 H75 1.093111
C74 H78 1.094728
C74 H79 1.094475
C74 H77 1.092433
C80 C81 1.516673
C80 H82 1.100408
C80 H83 1.099966
C81 C84 1.517202
C81 H85 1.090822
C81 H86 1.089372
C84 H87 1.094971
C84 H89 1.094888
C84 H88 1.093102
C90 C91 1.517007
C90 H92 1.100340
C90 H93 1.099784
C91 C94 1.519127
C91 H95 1.092768
C91 H96 1.092445
C94 H97 1.094895
C94 H99 1.094746
C94 H98 1.092639
C100 C101 1.516849
C100 H103 1.096495
C100 H102 1.094237
C101 C104 1.518590
C101 H105 1.096692
C101 H106 1.095656
C104 H108 1.093897
C104 H109 1.092875
C104 H107 1.090668
C110 C111 1.517262
C110 H112 1.096607
C110 H113 1.096060
C111 C114 1.517758
C111 H115 1.096682
C111 H116 1.094744
C114 H118 1.093981
C114 H119 1.092663
C114 H117 1.090308

JOB |

Electrostatic moments

Charge
-1.000000

Dipole moment

NUC ELEC TOTAL
x -20.508433 20.500983 -0.007450
y -85.217238 84.881999 -0.335239
z 4.390862 -4.434133 -0.043271
μ [Debye] 0.8594

Quadrupole moment

NUC ELEC TOTAL
xx 11937.563578 -12255.162160 -317.598582
yy 10997.343181 -11316.346078 -319.002898
zz 7487.373910 -7764.781393 -277.407483
xy -173.580691 173.259895 -0.320796
xz -548.291271 552.594071 4.302800
yz -92.281510 91.546356 -0.735153
1/3 trace -304.669654
Anisotropy 41.607810

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 250
Occupied orbitals beta 245
Secondary orbitals alpha 1821
Secondary orbitals beta 1826
Number of basis functions 2071

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy pbe0 -7131.883252168 Eh
D3 Dispersion correction -0.159351649
Multiplicity (from alpha-beta) 6
<S^2> 8.814 (expected value: 8.750)

IR spectrum

Selected frequency :


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