GENERAL INFO
| Title: | /angle-scan 120-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495334 |
| 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 | 2.139944 |
| Np1 | C2 | 2.520193 |
| Np1 | N17 | 2.137155 |
| Np1 | N61 | 2.146786 |
| C2 | H3 | 1.103770 |
| C2 | C5 | 1.461305 |
| C2 | H4 | 1.100903 |
| C5 | C6 | 1.417310 |
| C5 | C14 | 1.418016 |
| C6 | C8 | 1.392656 |
| C6 | H7 | 1.092945 |
| C8 | H9 | 1.093001 |
| C8 | C10 | 1.399946 |
| C10 | C12 | 1.399886 |
| C10 | H11 | 1.091105 |
| C12 | C14 | 1.392581 |
| C12 | H13 | 1.093085 |
| C14 | H15 | 1.093105 |
| P16 | N17 | 1.567899 |
| P16 | N19 | 1.718547 |
| P16 | N18 | 1.689789 |
| P16 | N20 | 1.684037 |
| N18 | C21 | 1.457688 |
| N18 | C27 | 1.485054 |
| N19 | C40 | 1.491422 |
| N19 | C24 | 1.463158 |
| N20 | C53 | 1.462757 |
| N20 | C162 | 1.461145 |
| C21 | H22 | 1.107863 |
| C21 | H23 | 1.101385 |
| C21 | C24 | 1.526640 |
| C24 | H25 | 1.106071 |
| C24 | H26 | 1.099925 |
| C27 | C32 | 1.539269 |
| C27 | C36 | 1.534254 |
| C27 | C28 | 1.540000 |
| C28 | H29 | 1.100650 |
| C28 | H31 | 1.099489 |
| C28 | H30 | 1.100052 |
| C32 | H34 | 1.099139 |
| C32 | H33 | 1.099939 |
| C32 | H35 | 1.099046 |
| C36 | H39 | 1.098243 |
| C36 | H37 | 1.097599 |
| C36 | H38 | 1.098864 |
| C40 | C45 | 1.538569 |
| C40 | C49 | 1.535833 |
| C40 | C41 | 1.541475 |
| C41 | H43 | 1.099476 |
| C41 | H42 | 1.098025 |
| C41 | H44 | 1.099243 |
| C45 | H47 | 1.099517 |
| C45 | H48 | 1.099620 |
| C45 | H46 | 1.099141 |
| C49 | H52 | 1.098327 |
| C49 | H51 | 1.098952 |
| C49 | H50 | 1.097377 |
| C53 | C56 | 1.529539 |
| C53 | H55 | 1.098503 |
| C53 | H54 | 1.105140 |
| C56 | H59 | 1.099858 |
| C56 | H57 | 1.100150 |
| C56 | H58 | 1.098330 |
| P60 | N62 | 1.711382 |
| P60 | N61 | 1.569905 |
| P60 | N63 | 1.693651 |
| P60 | N64 | 1.684416 |
| N62 | C71 | 1.489615 |
| N62 | C65 | 1.463658 |
| N63 | C68 | 1.457699 |
| N63 | C84 | 1.486967 |
| N64 | C104 | 1.460479 |
| N64 | C97 | 1.462450 |
| C65 | C68 | 1.527545 |
| C65 | H67 | 1.106066 |
| C65 | H66 | 1.099946 |
| C68 | H70 | 1.107487 |
| C68 | H69 | 1.101128 |
| C71 | C76 | 1.539344 |
| C71 | C72 | 1.540895 |
| C71 | C80 | 1.534500 |
| C72 | H73 | 1.099764 |
| C72 | H74 | 1.099847 |
| C72 | H75 | 1.099262 |
| C76 | H77 | 1.099521 |
| C76 | H78 | 1.099507 |
| C76 | H79 | 1.099040 |
| C80 | H81 | 1.097620 |
| C80 | H82 | 1.099284 |
| C80 | H83 | 1.098110 |
| C84 | C93 | 1.538751 |
| C84 | C89 | 1.535725 |
| C84 | C85 | 1.538667 |
| C85 | H88 | 1.101019 |
| C85 | H86 | 1.097894 |
| C85 | H87 | 1.098704 |
| C89 | H91 | 1.097934 |
| C89 | H92 | 1.097333 |
| C89 | H90 | 1.098538 |
| C93 | H95 | 1.099102 |
| C93 | H96 | 1.100062 |
| C93 | H94 | 1.099164 |
| C97 | H98 | 1.105974 |
| C97 | C100 | 1.529234 |
| C97 | H99 | 1.098629 |
| C100 | H102 | 1.099833 |
| C100 | H101 | 1.098311 |
| C100 | H103 | 1.100132 |
| C104 | C107 | 1.528149 |
| C104 | H105 | 1.107547 |
| C104 | H106 | 1.097885 |
| C107 | H109 | 1.100017 |
| C107 | H108 | 1.099413 |
| C107 | H110 | 1.099947 |
| P111 | N112 | 1.568224 |
| P111 | N115 | 1.683978 |
| P111 | N113 | 1.697623 |
| P111 | N114 | 1.712240 |
| N113 | C116 | 1.457277 |
| N113 | C122 | 1.484519 |
| N114 | C135 | 1.492832 |
| N114 | C119 | 1.464009 |
| N115 | C148 | 1.463025 |
| N115 | C155 | 1.462375 |
| C116 | C119 | 1.527234 |
| C116 | H118 | 1.102072 |
| C116 | H117 | 1.107207 |
| C119 | H121 | 1.099547 |
| C119 | H120 | 1.105773 |
| C122 | C127 | 1.540924 |
| C122 | C131 | 1.538673 |
| C122 | C123 | 1.535230 |
| C123 | H125 | 1.098920 |
| C123 | H126 | 1.097080 |
| C123 | H124 | 1.097663 |
| C127 | H130 | 1.100551 |
| C127 | H128 | 1.098517 |
| C127 | H129 | 1.100148 |
| C131 | H133 | 1.099132 |
| C131 | H134 | 1.099808 |
| C131 | H132 | 1.098990 |
| C135 | C136 | 1.533692 |
| C135 | C144 | 1.538568 |
| C135 | C140 | 1.541031 |
| C136 | H138 | 1.098848 |
| C136 | H137 | 1.097681 |
| C136 | H139 | 1.098123 |
| C140 | H141 | 1.099450 |
| C140 | H142 | 1.099460 |
| C140 | H143 | 1.098208 |
| C144 | H147 | 1.098960 |
| C144 | H146 | 1.099382 |
| C144 | H145 | 1.099679 |
| C148 | H149 | 1.105422 |
| C148 | H150 | 1.098796 |
| C148 | C151 | 1.529590 |
| C151 | H154 | 1.098380 |
| C151 | H153 | 1.100170 |
| C151 | H152 | 1.099689 |
| C155 | H156 | 1.098016 |
| C155 | H157 | 1.106535 |
| C155 | C158 | 1.528849 |
| C158 | H161 | 1.099938 |
| C158 | H160 | 1.098371 |
| C158 | H159 | 1.099886 |
| C162 | H163 | 1.107228 |
| C162 | C165 | 1.528184 |
| C162 | H164 | 1.098221 |
| C165 | H168 | 1.098842 |
| C165 | H167 | 1.099739 |
| C165 | H166 | 1.099986 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 97.344548 | -95.354628 | 1.989919 |
| y | 3.458194 | -3.245595 | 0.212599 |
| z | 2.303609 | -2.789389 | -0.485780 |
| μ [Debye] | 5.2344 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11336.197540 | -11693.061502 | -356.863962 |
| yy | 19046.375825 | -19370.692165 | -324.316340 |
| zz | 18656.808950 | -18994.022289 | -337.213340 |
| xy | -1001.336016 | 995.888565 | -5.447451 |
| xz | -161.330638 | 165.758098 | 4.427460 |
| yz | 56.164174 | -52.885889 | 3.278284 |
| 1/3 trace | -339.464547 |
| Anisotropy | 31.400421 |
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 | -4122.204640522 | Eh |
| Empirical dispersive energy correction | -0.196241224 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.805 | (expected value: 3.750) |
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