GENERAL INFO
| Title: | /angle-scan 135-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495340 |
| 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 | C2 | 2.480689 |
| Np1 | N112 | 2.145349 |
| Np1 | N17 | 2.140320 |
| Np1 | N61 | 2.138833 |
| C2 | H3 | 1.105838 |
| C2 | C5 | 1.460136 |
| C2 | H4 | 1.108491 |
| C5 | C6 | 1.415635 |
| C5 | C14 | 1.416068 |
| C6 | H7 | 1.092405 |
| C6 | C8 | 1.392976 |
| C8 | H9 | 1.092949 |
| C8 | C10 | 1.399722 |
| C10 | H11 | 1.091048 |
| C10 | C12 | 1.399922 |
| C12 | C14 | 1.392638 |
| C12 | H13 | 1.093189 |
| C14 | H15 | 1.093773 |
| P16 | N19 | 1.719517 |
| P16 | N18 | 1.690517 |
| P16 | N20 | 1.683095 |
| P16 | N17 | 1.568378 |
| N18 | C21 | 1.458824 |
| N18 | C27 | 1.485515 |
| N19 | C40 | 1.491530 |
| N19 | C24 | 1.463331 |
| N20 | C53 | 1.462673 |
| N20 | C162 | 1.461715 |
| C21 | H22 | 1.107654 |
| C21 | H23 | 1.100799 |
| C21 | C24 | 1.525326 |
| C24 | H25 | 1.106951 |
| C24 | H26 | 1.099987 |
| C27 | C32 | 1.538871 |
| C27 | C36 | 1.533122 |
| C27 | C28 | 1.539991 |
| C28 | H31 | 1.099210 |
| C28 | H29 | 1.100743 |
| C28 | H30 | 1.100057 |
| C32 | H33 | 1.099891 |
| C32 | H34 | 1.099130 |
| C32 | H35 | 1.099060 |
| C36 | H37 | 1.097554 |
| C36 | H39 | 1.098576 |
| C36 | H38 | 1.098569 |
| C40 | C41 | 1.541245 |
| C40 | C45 | 1.538704 |
| C40 | C49 | 1.535683 |
| C41 | H42 | 1.098270 |
| C41 | H44 | 1.099245 |
| C41 | H43 | 1.099172 |
| C45 | H46 | 1.099052 |
| C45 | H47 | 1.099497 |
| C45 | H48 | 1.099518 |
| C49 | H50 | 1.097415 |
| C49 | H51 | 1.098987 |
| C49 | H52 | 1.098224 |
| C53 | C56 | 1.530011 |
| C53 | H55 | 1.098984 |
| C53 | H54 | 1.104571 |
| C56 | H59 | 1.099821 |
| C56 | H57 | 1.100263 |
| C56 | H58 | 1.098235 |
| P60 | N63 | 1.691789 |
| P60 | N62 | 1.711057 |
| P60 | N64 | 1.684769 |
| P60 | N61 | 1.570048 |
| N62 | C71 | 1.490740 |
| N62 | C65 | 1.464042 |
| N63 | C68 | 1.457268 |
| N63 | C84 | 1.488290 |
| N64 | C104 | 1.460784 |
| N64 | C97 | 1.462273 |
| C65 | C68 | 1.528060 |
| C65 | H67 | 1.105630 |
| C65 | H66 | 1.099958 |
| C68 | H70 | 1.107508 |
| C68 | H69 | 1.101215 |
| C71 | C76 | 1.539083 |
| C71 | C72 | 1.541918 |
| C71 | C80 | 1.534522 |
| C72 | H74 | 1.099932 |
| C72 | H75 | 1.099145 |
| C72 | H73 | 1.099695 |
| C76 | H78 | 1.099487 |
| C76 | H77 | 1.099636 |
| C76 | H79 | 1.099003 |
| C80 | H83 | 1.098176 |
| C80 | H82 | 1.099328 |
| C80 | H81 | 1.097489 |
| C84 | C85 | 1.539222 |
| C84 | C93 | 1.538653 |
| C84 | C89 | 1.535868 |
| C85 | H86 | 1.097744 |
| C85 | H88 | 1.100795 |
| C85 | H87 | 1.099145 |
| C89 | H91 | 1.097414 |
| C89 | H90 | 1.098460 |
| C89 | H92 | 1.097698 |
| C93 | H95 | 1.099000 |
| C93 | H96 | 1.100112 |
| C93 | H94 | 1.099214 |
| C97 | H98 | 1.105782 |
| C97 | H99 | 1.098799 |
| C97 | C100 | 1.529461 |
| C100 | H103 | 1.100139 |
| C100 | H101 | 1.098366 |
| C100 | H102 | 1.099891 |
| C104 | H105 | 1.107528 |
| C104 | C107 | 1.528388 |
| C104 | H106 | 1.097992 |
| C107 | H110 | 1.100104 |
| C107 | H108 | 1.099371 |
| C107 | H109 | 1.100013 |
| P111 | N115 | 1.683410 |
| P111 | N112 | 1.568236 |
| P111 | N113 | 1.698707 |
| P111 | N114 | 1.712973 |
| N113 | C122 | 1.484648 |
| N113 | C116 | 1.457768 |
| N114 | C135 | 1.492910 |
| N114 | C119 | 1.464721 |
| N115 | C148 | 1.462863 |
| N115 | C155 | 1.462687 |
| C116 | H118 | 1.102104 |
| C116 | C119 | 1.527006 |
| C116 | H117 | 1.107031 |
| C119 | H120 | 1.106021 |
| C119 | H121 | 1.099575 |
| C122 | C127 | 1.541399 |
| C122 | C131 | 1.538790 |
| C122 | C123 | 1.535714 |
| C123 | H124 | 1.097650 |
| C123 | H126 | 1.097191 |
| C123 | H125 | 1.098905 |
| C127 | H128 | 1.098578 |
| C127 | H130 | 1.100525 |
| C127 | H129 | 1.100219 |
| C131 | H133 | 1.099126 |
| C131 | H134 | 1.099856 |
| C131 | H132 | 1.098986 |
| C135 | C144 | 1.538678 |
| C135 | C140 | 1.541088 |
| C135 | C136 | 1.533802 |
| C136 | H139 | 1.098055 |
| C136 | H137 | 1.097615 |
| C136 | H138 | 1.098927 |
| C140 | H141 | 1.099462 |
| C140 | H142 | 1.099559 |
| C140 | H143 | 1.098244 |
| C144 | H147 | 1.098956 |
| C144 | H146 | 1.099332 |
| C144 | H145 | 1.099592 |
| C148 | H150 | 1.099008 |
| C148 | H149 | 1.105353 |
| C148 | C151 | 1.529753 |
| C151 | H154 | 1.098347 |
| C151 | H153 | 1.100138 |
| C151 | H152 | 1.099754 |
| C155 | H156 | 1.098496 |
| C155 | H157 | 1.106519 |
| C155 | C158 | 1.529000 |
| C158 | H160 | 1.098203 |
| C158 | H161 | 1.099899 |
| C158 | H159 | 1.100099 |
| C162 | H164 | 1.098375 |
| C162 | C165 | 1.528337 |
| C162 | H163 | 1.106701 |
| C165 | H167 | 1.100009 |
| C165 | H168 | 1.098378 |
| C165 | H166 | 1.099774 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 95.661812 | -93.552489 | 2.109322 |
| y | 2.879778 | -2.684394 | 0.195383 |
| z | -3.352811 | 2.833759 | -0.519052 |
| μ [Debye] | 5.5436 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11491.458861 | -11848.949546 | -357.490685 |
| yy | 19348.860715 | -19673.530744 | -324.670029 |
| zz | 18565.394827 | -18902.357519 | -336.962692 |
| xy | -249.966400 | 244.972293 | -4.994107 |
| xz | -139.862320 | 145.494982 | 5.632662 |
| yz | -299.848716 | 301.782698 | 1.933982 |
| 1/3 trace | -339.707802 |
| Anisotropy | 31.718711 |
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 | -4122.203357112 | Eh |
| Empirical dispersive energy correction | -0.194970482 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.803 | (expected value: 3.750) |
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