GENERAL INFO

Title: /functional-test/NpBn PBE0-D3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495321
Program: TURBOMOLE 7.8.1
Author: O'Leary, Cara: Vlaisavljevich, Bess
Formula: C49H103N12NpP3
Calculation type: Geometry optimization
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
Np1 C2 2.507869
Np1 N112 2.128588
Np1 N17 2.123502
Np1 N61 2.138533
C2 H4 1.093372
C2 C5 1.461697
C2 H3 1.096453
C5 C14 1.406380
C5 C6 1.405344
C6 H7 1.085617
C6 C8 1.383971
C8 H9 1.085541
C8 C10 1.389465
C10 C12 1.389330
C10 H11 1.083773
C12 H13 1.085520
C12 C14 1.383779
C14 H15 1.085140
P16 N20 1.665727
P16 N17 1.550076
P16 N19 1.695337
P16 N18 1.670751
N18 C21 1.445774
N18 C27 1.470606
N19 C40 1.476109
N19 C24 1.451049
N20 C53 1.450576
N20 C162 1.449155
C21 C24 1.517693
C21 H23 1.093597
C21 H22 1.099587
C24 H25 1.097796
C24 H26 1.092072
C27 C36 1.524755
C27 C28 1.528751
C27 C32 1.528824
C28 H30 1.092776
C28 H31 1.092312
C28 H29 1.093458
C32 H34 1.091961
C32 H33 1.092804
C32 H35 1.091683
C36 H39 1.091170
C36 H38 1.091720
C36 H37 1.090176
C40 C41 1.530512
C40 C45 1.527919
C40 C49 1.526195
C41 H44 1.091922
C41 H43 1.092032
C41 H42 1.090776
C45 H48 1.092424
C45 H47 1.092321
C45 H46 1.091864
C49 H51 1.091804
C49 H50 1.090108
C49 H52 1.090898
C53 H55 1.090736
C53 H54 1.097488
C53 C56 1.519477
C56 H57 1.092780
C56 H59 1.092511
C56 H58 1.091108
P60 N62 1.692024
P60 N64 1.666684
P60 N61 1.549684
P60 N63 1.674193
N62 C71 1.473769
N62 C65 1.450777
N63 C68 1.445423
N63 C84 1.471293
N64 C97 1.449761
N64 C104 1.448176
C65 H67 1.098101
C65 H66 1.091980
C65 C68 1.518259
C68 H70 1.099366
C68 H69 1.093353
C71 C76 1.528933
C71 C72 1.530266
C71 C80 1.524381
C72 H75 1.091749
C72 H73 1.092589
C72 H74 1.092602
C76 H77 1.092459
C76 H79 1.091836
C76 H78 1.092347
C80 H81 1.090206
C80 H82 1.091953
C80 H83 1.091062
C84 C85 1.528179
C84 C89 1.525493
C84 C93 1.528238
C85 H88 1.093645
C85 H87 1.091385
C85 H86 1.090689
C89 H90 1.091183
C89 H92 1.089676
C89 H91 1.090787
C93 H95 1.091935
C93 H94 1.092077
C93 H96 1.092776
C97 H99 1.090828
C97 H98 1.098431
C97 C100 1.519234
C100 H101 1.091026
C100 H102 1.092618
C100 H103 1.092777
C104 H106 1.089425
C104 H105 1.099502
C104 C107 1.518548
C107 H109 1.092706
C107 H110 1.092434
C107 H108 1.092075
P111 N112 1.550946
P111 N115 1.665657
P111 N114 1.690069
P111 N113 1.677020
N113 C122 1.469848
N113 C116 1.445604
N114 C119 1.451800
N114 C135 1.476634
N115 C155 1.449837
N115 C148 1.450986
C116 H117 1.098735
C116 H118 1.094379
C116 C119 1.519154
C119 H121 1.091568
C119 H120 1.097729
C122 C127 1.529846
C122 C131 1.527870
C122 C123 1.525623
C123 H125 1.091736
C123 H124 1.090078
C123 H126 1.090090
C127 H130 1.092967
C127 H129 1.092924
C127 H128 1.090711
C131 H133 1.091975
C131 H132 1.091840
C131 H134 1.092577
C135 C136 1.523871
C135 C144 1.527913
C135 C140 1.529670
C136 H138 1.091417
C136 H139 1.090822
C136 H137 1.090466
C140 H141 1.092258
C140 H143 1.090283
C140 H142 1.092322
C144 H147 1.091650
C144 H145 1.092613
C144 H146 1.092164
C148 H150 1.090854
C148 C151 1.519341
C148 H149 1.097891
C151 H152 1.092407
C151 H153 1.092769
C151 H154 1.091030
C155 H157 1.098770
C155 C158 1.519003
C155 H156 1.089528
C158 H160 1.091260
C158 H161 1.092631
C158 H159 1.092460
C162 H163 1.099252
C162 C165 1.518417
C162 H164 1.089748
C165 H167 1.092256
C165 H166 1.092736
C165 H168 1.091651

JOB |

Electrostatic moments

Charge
-0.000000

Dipole moment

NUC ELEC TOTAL
x 649.652671 -647.908196 1.744474
y 3797.347954 -3796.527571 0.820384
z 16447.477838 -16447.186038 0.291801
μ [Debye] 4.9557

Quadrupole moment

NUC ELEC TOTAL
xx 13861.221586 -14203.446896 -342.225310
yy 43594.479343 -43912.872865 -318.393522
zz 501037.574428 -501353.107593 -315.533165
xy 2057.052524 -2057.926721 -0.874196
xz 16358.250603 -16313.196302 45.054301
yz 110647.104245 -110618.816385 28.287860
1/3 trace -325.383999
Anisotropy 95.587002

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 pbe0 -4122.615864962 Eh
D3 Dispersion correction -0.207375188
Multiplicity (from alpha-beta) 4
<S^2> 3.776 (expected value: 3.750)


Report data Creative Commons License
This HTML file Creative Commons License