GENERAL INFO
| Title: | /angle-scan 105-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495359 |
| Program: | TURBOMOLE 7.8.1 |
| Author: | O'Leary, Cara: Vlaisavljevich, Bess |
| Formula: | C49H103N12NpP3 |
| Calculation type: | Restricted geometry optimization |
| Method(s): | U-DFT (pbe, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | -0 |
| Multiplicity | 4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Np1 | N112 | 2.146088 |
| Np1 | C2 | 2.541917 |
| Np1 | N17 | 2.137776 |
| Np1 | N61 | 2.154080 |
| C2 | C5 | 1.456387 |
| C2 | H3 | 1.099632 |
| C2 | H4 | 1.096533 |
| C5 | C14 | 1.421392 |
| C5 | C6 | 1.420834 |
| C6 | C8 | 1.391608 |
| C6 | H7 | 1.092802 |
| C8 | C10 | 1.400282 |
| C8 | H9 | 1.092947 |
| C10 | H11 | 1.091130 |
| C10 | C12 | 1.399014 |
| C12 | H13 | 1.092972 |
| C12 | C14 | 1.392527 |
| C14 | H15 | 1.091643 |
| P16 | N18 | 1.690438 |
| P16 | N19 | 1.718390 |
| P16 | N20 | 1.685276 |
| P16 | N17 | 1.567856 |
| N18 | C21 | 1.457052 |
| N18 | C27 | 1.484314 |
| N19 | C40 | 1.490301 |
| N19 | C24 | 1.462771 |
| N20 | C53 | 1.462816 |
| N20 | C162 | 1.460665 |
| C21 | H23 | 1.101526 |
| C21 | H22 | 1.108005 |
| C21 | C24 | 1.526492 |
| C24 | H25 | 1.105651 |
| C24 | H26 | 1.100117 |
| C27 | C28 | 1.539569 |
| C27 | C32 | 1.539468 |
| C27 | C36 | 1.534375 |
| C28 | H30 | 1.099992 |
| C28 | H31 | 1.099498 |
| C28 | H29 | 1.100727 |
| C32 | H34 | 1.099165 |
| C32 | H33 | 1.099945 |
| C32 | H35 | 1.099030 |
| C36 | H37 | 1.097840 |
| C36 | H38 | 1.098873 |
| C36 | H39 | 1.098314 |
| C40 | C45 | 1.538757 |
| C40 | C49 | 1.535555 |
| C40 | C41 | 1.540893 |
| C41 | H43 | 1.099273 |
| C41 | H42 | 1.098107 |
| C41 | H44 | 1.099032 |
| C45 | H46 | 1.099142 |
| C45 | H48 | 1.099574 |
| C45 | H47 | 1.099515 |
| C49 | H52 | 1.098428 |
| C49 | H51 | 1.099031 |
| C49 | H50 | 1.097372 |
| C53 | C56 | 1.529430 |
| C53 | H55 | 1.098143 |
| C53 | H54 | 1.105393 |
| C56 | H59 | 1.099848 |
| C56 | H57 | 1.100133 |
| C56 | H58 | 1.098355 |
| P60 | N61 | 1.570216 |
| P60 | N63 | 1.694120 |
| P60 | N62 | 1.713728 |
| P60 | N64 | 1.685479 |
| N62 | C65 | 1.462885 |
| N62 | C71 | 1.488522 |
| N63 | C68 | 1.456353 |
| N63 | C84 | 1.484169 |
| N64 | C104 | 1.460156 |
| N64 | C97 | 1.462072 |
| C65 | H66 | 1.099817 |
| C65 | H67 | 1.106215 |
| C65 | C68 | 1.526182 |
| C68 | H70 | 1.107861 |
| C68 | H69 | 1.101428 |
| C71 | C72 | 1.540423 |
| C71 | C76 | 1.539472 |
| C71 | C80 | 1.533508 |
| C72 | H75 | 1.099298 |
| C72 | H74 | 1.099706 |
| C72 | H73 | 1.099826 |
| C76 | H79 | 1.099129 |
| C76 | H77 | 1.099571 |
| C76 | H78 | 1.099473 |
| C80 | H81 | 1.097498 |
| C80 | H83 | 1.098138 |
| C80 | H82 | 1.099093 |
| C84 | C89 | 1.534606 |
| C84 | C93 | 1.539384 |
| C84 | C85 | 1.539327 |
| C85 | H86 | 1.097757 |
| C85 | H87 | 1.098855 |
| C85 | H88 | 1.100784 |
| C89 | H90 | 1.098357 |
| C89 | H92 | 1.097377 |
| C89 | H91 | 1.097697 |
| C93 | H96 | 1.099885 |
| C93 | H94 | 1.099357 |
| C93 | H95 | 1.099093 |
| C97 | C100 | 1.529115 |
| C97 | H99 | 1.098412 |
| C97 | H98 | 1.106466 |
| C100 | H102 | 1.099809 |
| C100 | H101 | 1.098422 |
| C100 | H103 | 1.100092 |
| C104 | H105 | 1.107629 |
| C104 | H106 | 1.097695 |
| C104 | C107 | 1.528023 |
| C107 | H110 | 1.099661 |
| C107 | H108 | 1.099148 |
| C107 | H109 | 1.100121 |
| P111 | N112 | 1.568696 |
| P111 | N113 | 1.698717 |
| P111 | N115 | 1.684870 |
| P111 | N114 | 1.713672 |
| N113 | C122 | 1.482773 |
| N113 | C116 | 1.456806 |
| N114 | C135 | 1.491317 |
| N114 | C119 | 1.463827 |
| N115 | C148 | 1.462850 |
| N115 | C155 | 1.461796 |
| C116 | H118 | 1.102491 |
| C116 | C119 | 1.527081 |
| C116 | H117 | 1.107245 |
| C119 | H120 | 1.105909 |
| C119 | H121 | 1.099282 |
| C122 | C131 | 1.538836 |
| C122 | C127 | 1.541057 |
| C122 | C123 | 1.535019 |
| C123 | H125 | 1.098863 |
| C123 | H124 | 1.097166 |
| C123 | H126 | 1.097539 |
| C127 | H130 | 1.100226 |
| C127 | H128 | 1.098258 |
| C127 | H129 | 1.100282 |
| C131 | H134 | 1.099865 |
| C131 | H132 | 1.099050 |
| C131 | H133 | 1.099178 |
| C135 | C136 | 1.533236 |
| C135 | C140 | 1.539638 |
| C135 | C144 | 1.538650 |
| C136 | H138 | 1.098787 |
| C136 | H137 | 1.097477 |
| C136 | H139 | 1.097965 |
| C140 | H143 | 1.097888 |
| C140 | H142 | 1.099654 |
| C140 | H141 | 1.099538 |
| C144 | H147 | 1.098857 |
| C144 | H146 | 1.099393 |
| C144 | H145 | 1.099730 |
| C148 | H150 | 1.098433 |
| C148 | H149 | 1.106065 |
| C148 | C151 | 1.529249 |
| C151 | H154 | 1.098371 |
| C151 | H153 | 1.100125 |
| C151 | H152 | 1.099704 |
| C155 | H157 | 1.107131 |
| C155 | C158 | 1.528743 |
| C155 | H156 | 1.097961 |
| C158 | H160 | 1.098339 |
| C158 | H161 | 1.099999 |
| C158 | H159 | 1.099736 |
| C162 | C165 | 1.528153 |
| C162 | H164 | 1.097898 |
| C162 | H163 | 1.107668 |
| C165 | H168 | 1.099053 |
| C165 | H166 | 1.100104 |
| C165 | H167 | 1.099587 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 94.355080 | -92.567707 | 1.787373 |
| y | 11.484959 | -11.378161 | 0.106798 |
| z | -16.886648 | 16.546566 | -0.340083 |
| μ [Debye] | 4.6325 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10823.111964 | -11178.524871 | -355.412906 |
| yy | 19168.457371 | -19493.779113 | -325.321742 |
| zz | 18619.348491 | -18955.832015 | -336.483524 |
| xy | -814.499905 | 810.683511 | -3.816394 |
| xz | -172.184753 | 175.002646 | 2.817892 |
| yz | -78.803655 | 82.664370 | 3.860715 |
| 1/3 trace | -339.072724 |
| Anisotropy | 28.397606 |
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 | -4122.204928634 | Eh |
| Empirical dispersive energy correction | -0.197964128 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.811 | (expected value: 3.750) |
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