GENERAL INFO

Title: /functional-test/NpBn M06-L
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495327
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C49H103N12NpP3
Calculation type: Geometry optimization TS
Method(s): U-DFT (b-p, 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
Np1 C2 2.492895
Np1 N112 2.172994
Np1 N17 2.165724
Np1 N61 2.163709
C2 H4 1.108544
C2 H3 1.104448
C2 C5 1.465734
C5 C14 1.416869
C5 C6 1.416152
C6 H7 1.092149
C6 C8 1.393930
C8 C10 1.399639
C8 H9 1.092510
C10 C12 1.399809
C10 H11 1.090729
C12 H13 1.092678
C12 C14 1.393721
C14 H15 1.092812
P16 N20 1.688663
P16 N18 1.698507
P16 N17 1.573361
P16 N19 1.724889
N18 C21 1.460727
N18 C27 1.488071
N19 C40 1.492902
N19 C24 1.465103
N20 C53 1.466505
N20 C162 1.464358
C21 C24 1.524153
C21 H23 1.100783
C21 H22 1.107670
C24 H25 1.107062
C24 H26 1.099446
C27 C36 1.533561
C27 C28 1.542241
C27 C32 1.542130
C28 H30 1.099978
C28 H29 1.100236
C28 H31 1.098266
C32 H34 1.099126
C32 H33 1.099397
C32 H35 1.098874
C36 H39 1.097937
C36 H37 1.097506
C36 H38 1.098413
C40 C41 1.542255
C40 C45 1.542220
C40 C49 1.535531
C41 H42 1.097979
C41 H43 1.099307
C41 H44 1.099042
C45 H48 1.099035
C45 H47 1.099510
C45 H46 1.098901
C49 H52 1.098196
C49 H51 1.098876
C49 H50 1.097144
C53 H55 1.097392
C53 H54 1.105638
C53 C56 1.531561
C56 H58 1.098185
C56 H59 1.099286
C56 H57 1.100009
P60 N62 1.719213
P60 N61 1.574896
P60 N63 1.699288
P60 N64 1.689242
N62 C65 1.466525
N62 C71 1.493121
N63 C68 1.460156
N63 C84 1.490428
N64 C97 1.466403
N64 C104 1.464210
C65 H66 1.099325
C65 H67 1.106232
C65 C68 1.525929
C68 H70 1.107143
C68 H69 1.100921
C71 C76 1.542512
C71 C72 1.542834
C71 C80 1.534810
C72 H73 1.099316
C72 H74 1.099761
C72 H75 1.098692
C76 H77 1.099071
C76 H79 1.098799
C76 H78 1.099525
C80 H83 1.097699
C80 H81 1.097743
C80 H82 1.099064
C84 C85 1.540994
C84 C89 1.535597
C84 C93 1.541824
C85 H86 1.097435
C85 H88 1.100313
C85 H87 1.099199
C89 H90 1.098159
C89 H92 1.097443
C89 H91 1.097765
C93 H95 1.098964
C93 H94 1.098985
C93 H96 1.099711
C97 H99 1.097555
C97 H98 1.106226
C97 C100 1.531598
C100 H102 1.099399
C100 H101 1.098159
C100 H103 1.100026
C104 H106 1.097555
C104 H105 1.106764
C104 C107 1.531205
C107 H109 1.099829
C107 H110 1.099730
C107 H108 1.098555
P111 N114 1.720639
P111 N113 1.705220
P111 N112 1.573070
P111 N115 1.688913
N113 C122 1.487154
N113 C116 1.459969
N114 C119 1.466327
N114 C135 1.494098
N115 C155 1.465387
N115 C148 1.466693
C116 H117 1.106962
C116 H118 1.101709
C116 C119 1.525909
C119 H121 1.098959
C119 H120 1.106618
C122 C127 1.542887
C122 C131 1.542081
C122 C123 1.535987
C123 H125 1.098756
C123 H124 1.097399
C123 H126 1.097308
C127 H130 1.100018
C127 H129 1.100046
C127 H128 1.098001
C131 H133 1.099125
C131 H132 1.098854
C131 H134 1.099385
C135 C140 1.541996
C135 C136 1.534516
C135 C144 1.542252
C136 H138 1.099131
C136 H139 1.097646
C136 H137 1.097520
C140 H142 1.099436
C140 H141 1.099061
C140 H143 1.098237
C144 H147 1.098592
C144 H145 1.099148
C144 H146 1.099445
C148 H150 1.097553
C148 C151 1.531628
C148 H149 1.106197
C151 H154 1.098076
C151 H153 1.100054
C151 H152 1.099274
C155 H157 1.106610
C155 C158 1.530949
C155 H156 1.097653
C158 H160 1.098079
C158 H161 1.099738
C158 H159 1.099524
C162 C165 1.530428
C162 H164 1.097544
C162 H163 1.106711
C165 H167 1.099508
C165 H166 1.099679
C165 H168 1.098210

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 654.962098 -653.019047 1.943051
y 3794.379913 -3793.390254 0.989659
z 16448.482186 -16448.117356 0.364831
μ [Debye] 5.6195

Quadrupole moment

NUC ELEC TOTAL
xx 13970.618930 -14314.315052 -343.696122
yy 45269.803171 -45590.179327 -320.376156
zz 502531.951276 -502842.247202 -310.295926
xy 2128.067780 -2128.541015 -0.473236
xz 17163.848988 -17112.797448 51.051540
yz 111070.546944 -111037.758003 32.788941
1/3 trace -324.789401
Anisotropy 109.203010

Orbitals specifications

Serial 1
Label a
Occupied orbitals alpha 281
Occupied orbitals beta 278
Secondary orbitals alpha 2438
Secondary orbitals beta 2441
Number of basis functions 2719

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results

Total energy b-p -4126.369461416 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.810 (expected value: 3.750)

IR spectrum

Selected frequency :


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