GENERAL INFO

Title: /functional-test/NpBn PBE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495318
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C49H103N12NpP3
Calculation type: Geometry optimization TS
Method(s): U-DFT (pbe, 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 2.502938
Np1 N112 2.165776
Np1 N17 2.159428
Np1 N61 2.160588
C2 H3 1.104076
C2 C5 1.463995
C2 H4 1.106493
C5 C14 1.416779
C5 C6 1.416265
C6 H7 1.092745
C6 C8 1.393444
C8 C10 1.399248
C8 H9 1.093011
C10 C12 1.399577
C10 H11 1.091183
C12 H13 1.093203
C12 C14 1.393014
C14 H15 1.093845
P16 N20 1.688320
P16 N18 1.697413
P16 N17 1.572760
P16 N19 1.723541
N18 C21 1.458390
N18 C27 1.485842
N19 C40 1.490846
N19 C24 1.462891
N20 C53 1.464081
N20 C162 1.462022
C21 C24 1.523331
C21 H23 1.101283
C21 H22 1.108269
C24 H25 1.107531
C24 H26 1.100015
C27 C36 1.532745
C27 C28 1.541038
C27 C32 1.540414
C28 H30 1.100434
C28 H29 1.100743
C28 H31 1.098669
C32 H34 1.099335
C32 H33 1.099852
C32 H35 1.099105
C36 H39 1.098372
C36 H37 1.097832
C36 H38 1.098927
C40 C41 1.541340
C40 C45 1.540575
C40 C49 1.534759
C41 H42 1.098306
C41 H43 1.099684
C41 H44 1.099470
C45 H48 1.099463
C45 H47 1.099726
C45 H46 1.099201
C49 H52 1.098472
C49 H51 1.099310
C49 H50 1.097462
C53 H55 1.098043
C53 H54 1.106238
C53 C56 1.530029
C56 H58 1.098608
C56 H59 1.099682
C56 H57 1.100216
P60 N62 1.718392
P60 N61 1.574649
P60 N63 1.697972
P60 N64 1.689328
N62 C65 1.464139
N62 C71 1.490809
N63 C68 1.457423
N63 C84 1.488069
N64 C97 1.463839
N64 C104 1.461623
C65 H66 1.099905
C65 H67 1.106621
C65 C68 1.525036
C68 H70 1.107932
C68 H69 1.101472
C71 C76 1.540912
C71 C72 1.541734
C71 C80 1.533837
C72 H73 1.099827
C72 H74 1.100218
C72 H75 1.099033
C76 H77 1.099486
C76 H79 1.099096
C76 H78 1.099720
C80 H83 1.098171
C80 H81 1.097941
C80 H82 1.099499
C84 C85 1.539923
C84 C89 1.534781
C84 C93 1.540235
C85 H86 1.097733
C85 H88 1.100936
C85 H87 1.099551
C89 H90 1.098480
C89 H92 1.097715
C89 H91 1.098101
C93 H95 1.099196
C93 H94 1.099299
C93 H96 1.100109
C97 H99 1.098251
C97 H98 1.106814
C97 C100 1.530041
C100 H102 1.099819
C100 H101 1.098508
C100 H103 1.100251
C104 H106 1.097965
C104 H105 1.107587
C104 C107 1.529689
C107 H109 1.100196
C107 H110 1.100216
C107 H108 1.099116
P111 N113 1.704193
P111 N114 1.719339
P111 N112 1.572700
P111 N115 1.688640
N113 C116 1.457437
N113 C122 1.484936
N114 C119 1.464278
N114 C135 1.492177
N115 C155 1.463223
N115 C148 1.464228
C116 C119 1.524962
C116 H117 1.107594
C116 H118 1.102382
C119 H121 1.099484
C119 H120 1.106859
C122 C131 1.540333
C122 C127 1.541789
C122 C123 1.534868
C123 H124 1.097605
C123 H126 1.097389
C123 H125 1.099106
C127 H130 1.100477
C127 H129 1.100433
C127 H128 1.098471
C131 H133 1.099324
C131 H134 1.099807
C131 H132 1.099116
C135 C140 1.540846
C135 C136 1.533350
C135 C144 1.540525
C136 H138 1.099450
C136 H139 1.098069
C136 H137 1.097715
C140 H142 1.099861
C140 H141 1.099513
C140 H143 1.098426
C144 H147 1.098878
C144 H145 1.099565
C144 H146 1.099638
C148 H150 1.098282
C148 C151 1.530087
C148 H149 1.106626
C151 H154 1.098469
C151 H153 1.100291
C151 H152 1.099655
C155 H157 1.107128
C155 C158 1.529540
C155 H156 1.098219
C158 H160 1.098602
C158 H161 1.100109
C158 H159 1.100078
C162 C165 1.529030
C162 H164 1.098122
C162 H163 1.107300
C165 H167 1.099942
C165 H166 1.100093
C165 H168 1.098681

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 653.704131 -651.762226 1.941905
y 3794.532900 -3793.535064 0.997835
z 16446.955414 -16446.607809 0.347605
μ [Debye] 5.6192

Quadrupole moment

NUC ELEC TOTAL
xx 13958.053527 -14302.734673 -344.681147
yy 45058.517989 -45379.455876 -320.937888
zz 502235.918341 -502548.690248 -312.771907
xy 2186.355549 -2186.880230 -0.524680
xz 16871.852914 -16820.991341 50.861573
yz 110957.583395 -110924.432683 33.150712
1/3 trace -326.130314
Anisotropy 109.008011

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 pbe -4122.012352786 Eh
Multiplicity (from alpha-beta) 4
<S^2> 3.808 (expected value: 3.750)

IR spectrum

Selected frequency :


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