GENERAL INFO
| Title: | /angle-scan 100-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495328 |
| 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 | 2.147665 |
| Np1 | C2 | 2.550969 |
| Np1 | N17 | 2.138829 |
| Np1 | N61 | 2.157490 |
| C2 | H4 | 1.094828 |
| C2 | H3 | 1.098427 |
| C2 | C5 | 1.452572 |
| C5 | C6 | 1.422470 |
| C5 | C14 | 1.422724 |
| C6 | C8 | 1.390732 |
| C6 | H7 | 1.092499 |
| C8 | H9 | 1.092899 |
| C8 | C10 | 1.400902 |
| C10 | C12 | 1.398140 |
| C10 | H11 | 1.091115 |
| C12 | H13 | 1.092899 |
| C12 | C14 | 1.393055 |
| C14 | H15 | 1.091464 |
| P16 | N18 | 1.690848 |
| P16 | N19 | 1.718521 |
| P16 | N20 | 1.686188 |
| P16 | N17 | 1.567947 |
| N18 | C21 | 1.456674 |
| N18 | C27 | 1.484225 |
| N19 | C24 | 1.462300 |
| N19 | C40 | 1.489790 |
| N20 | C53 | 1.462838 |
| N20 | C162 | 1.460444 |
| C21 | H23 | 1.101672 |
| C21 | H22 | 1.108197 |
| C21 | C24 | 1.526731 |
| C24 | H25 | 1.105429 |
| C24 | H26 | 1.100190 |
| C27 | C28 | 1.539631 |
| C27 | C32 | 1.539596 |
| C27 | C36 | 1.534162 |
| C28 | H31 | 1.099734 |
| C28 | H30 | 1.100042 |
| C28 | H29 | 1.100648 |
| C32 | H33 | 1.099887 |
| C32 | H34 | 1.099214 |
| C32 | H35 | 1.099008 |
| C36 | H37 | 1.097691 |
| C36 | H38 | 1.098834 |
| C36 | H39 | 1.098389 |
| C40 | C49 | 1.535568 |
| C40 | C41 | 1.540695 |
| C40 | C45 | 1.538830 |
| C41 | H43 | 1.099137 |
| C41 | H44 | 1.099161 |
| C41 | H42 | 1.098119 |
| C45 | H48 | 1.099545 |
| C45 | H47 | 1.099491 |
| C45 | H46 | 1.099095 |
| C49 | H51 | 1.098952 |
| C49 | H50 | 1.097322 |
| C49 | H52 | 1.098344 |
| C53 | C56 | 1.529447 |
| C53 | H55 | 1.098055 |
| C53 | H54 | 1.105421 |
| C56 | H57 | 1.100140 |
| C56 | H59 | 1.099808 |
| C56 | H58 | 1.098327 |
| P60 | N64 | 1.685916 |
| P60 | N61 | 1.570419 |
| P60 | N63 | 1.694909 |
| P60 | N62 | 1.713881 |
| N62 | C65 | 1.462616 |
| N62 | C71 | 1.487956 |
| N63 | C68 | 1.456060 |
| N63 | C84 | 1.483486 |
| N64 | C97 | 1.462016 |
| N64 | C104 | 1.460060 |
| C65 | H66 | 1.099732 |
| C65 | C68 | 1.526023 |
| C65 | H67 | 1.106152 |
| C68 | H69 | 1.101651 |
| C68 | H70 | 1.107947 |
| C71 | C72 | 1.539989 |
| C71 | C80 | 1.533194 |
| C71 | C76 | 1.539456 |
| C72 | H75 | 1.099363 |
| C72 | H74 | 1.099654 |
| C72 | H73 | 1.099893 |
| C76 | H79 | 1.099042 |
| C76 | H77 | 1.099664 |
| C76 | H78 | 1.099497 |
| C80 | H83 | 1.098123 |
| C80 | H81 | 1.097274 |
| C80 | H82 | 1.099104 |
| C84 | C85 | 1.539385 |
| C84 | C89 | 1.534552 |
| C84 | C93 | 1.539468 |
| C85 | H88 | 1.100682 |
| C85 | H86 | 1.097932 |
| C85 | H87 | 1.099005 |
| C89 | H90 | 1.097998 |
| C89 | H92 | 1.097496 |
| C89 | H91 | 1.097592 |
| C93 | H96 | 1.099911 |
| C93 | H94 | 1.099215 |
| C93 | H95 | 1.099140 |
| C97 | H98 | 1.106427 |
| C97 | H99 | 1.098316 |
| C97 | C100 | 1.529186 |
| C100 | H103 | 1.100103 |
| C100 | H102 | 1.099868 |
| C100 | H101 | 1.098298 |
| C104 | C107 | 1.528021 |
| C104 | H106 | 1.097915 |
| C104 | H105 | 1.107777 |
| C107 | H109 | 1.100104 |
| C107 | H110 | 1.099643 |
| C107 | H108 | 1.099158 |
| P111 | N113 | 1.699417 |
| P111 | N112 | 1.568662 |
| P111 | N115 | 1.685122 |
| P111 | N114 | 1.713981 |
| N113 | C122 | 1.482271 |
| N113 | C116 | 1.456677 |
| N114 | C135 | 1.490895 |
| N114 | C119 | 1.463450 |
| N115 | C155 | 1.461738 |
| N115 | C148 | 1.462790 |
| C116 | H118 | 1.102484 |
| C116 | C119 | 1.527132 |
| C116 | H117 | 1.107309 |
| C119 | H120 | 1.105892 |
| C119 | H121 | 1.099397 |
| C122 | C127 | 1.541296 |
| C122 | C123 | 1.535050 |
| C122 | C131 | 1.538843 |
| C123 | H124 | 1.097062 |
| C123 | H126 | 1.097283 |
| C123 | H125 | 1.098949 |
| C127 | H130 | 1.100440 |
| C127 | H128 | 1.098220 |
| C127 | H129 | 1.100254 |
| C131 | H133 | 1.099227 |
| C131 | H134 | 1.099836 |
| C131 | H132 | 1.098978 |
| C135 | C140 | 1.539313 |
| C135 | C144 | 1.538721 |
| C135 | C136 | 1.533088 |
| C136 | H139 | 1.097898 |
| C136 | H137 | 1.097389 |
| C136 | H138 | 1.098640 |
| C140 | H141 | 1.099591 |
| C140 | H143 | 1.097815 |
| C140 | H142 | 1.099656 |
| C144 | H147 | 1.098895 |
| C144 | H145 | 1.099785 |
| C144 | H146 | 1.099336 |
| C148 | H149 | 1.106164 |
| C148 | C151 | 1.529240 |
| C148 | H150 | 1.098338 |
| C151 | H153 | 1.100135 |
| C151 | H152 | 1.099698 |
| C151 | H154 | 1.098345 |
| C155 | C158 | 1.528643 |
| C155 | H156 | 1.097902 |
| C155 | H157 | 1.107276 |
| C158 | H161 | 1.100031 |
| C158 | H160 | 1.098341 |
| C158 | H159 | 1.099704 |
| C162 | H164 | 1.097899 |
| C162 | H163 | 1.107733 |
| C162 | C165 | 1.528180 |
| C165 | H168 | 1.099204 |
| C165 | H166 | 1.100102 |
| C165 | H167 | 1.099511 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 130.863082 | -129.165698 | 1.697384 |
| y | 10.140471 | -10.095019 | 0.045452 |
| z | -5.842369 | 5.654870 | -0.187500 |
| μ [Debye] | 4.3421 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10716.882414 | -11071.638798 | -354.756385 |
| yy | 19170.558916 | -19497.577986 | -327.019071 |
| zz | 18538.368624 | -18873.302440 | -334.933816 |
| xy | -561.427807 | 558.489645 | -2.938161 |
| xz | -453.816750 | 455.018369 | 1.201619 |
| yz | 17.210965 | -12.068740 | 5.142225 |
| 1/3 trace | -338.903090 |
| Anisotropy | 26.870532 |
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 | -4122.204907550 | Eh |
| Empirical dispersive energy correction | -0.198704610 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.814 | (expected value: 3.750) |
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