GENERAL INFO
| Title: | /angle-scan 130-opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495338 |
| 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 | 2.494593 |
| Np1 | N112 | 2.143889 |
| Np1 | N17 | 2.139959 |
| Np1 | N61 | 2.142052 |
| C2 | H4 | 1.106210 |
| C2 | H3 | 1.104197 |
| C2 | C5 | 1.460775 |
| C5 | C6 | 1.416006 |
| C5 | C14 | 1.416494 |
| C6 | C8 | 1.392882 |
| C6 | H7 | 1.092424 |
| C8 | C10 | 1.399732 |
| C8 | H9 | 1.092968 |
| C10 | C12 | 1.399940 |
| C10 | H11 | 1.091057 |
| C12 | C14 | 1.392623 |
| C12 | H13 | 1.093218 |
| C14 | H15 | 1.093875 |
| P16 | N19 | 1.719281 |
| P16 | N18 | 1.690230 |
| P16 | N20 | 1.683331 |
| P16 | N17 | 1.568485 |
| N18 | C21 | 1.458510 |
| N18 | C27 | 1.485369 |
| N19 | C40 | 1.491332 |
| N19 | C24 | 1.463160 |
| N20 | C53 | 1.462670 |
| N20 | C162 | 1.461602 |
| C21 | H22 | 1.107743 |
| C21 | H23 | 1.100919 |
| C21 | C24 | 1.525477 |
| C24 | H25 | 1.106821 |
| C24 | H26 | 1.099921 |
| C27 | C32 | 1.538902 |
| C27 | C36 | 1.533046 |
| C27 | C28 | 1.539901 |
| C28 | H31 | 1.099238 |
| C28 | H29 | 1.100712 |
| C28 | H30 | 1.100039 |
| C32 | H34 | 1.099120 |
| C32 | H33 | 1.099895 |
| C32 | H35 | 1.099076 |
| C36 | H39 | 1.098531 |
| C36 | H37 | 1.097591 |
| C36 | H38 | 1.098565 |
| C40 | C41 | 1.541139 |
| C40 | C45 | 1.538718 |
| C40 | C49 | 1.535712 |
| C41 | H44 | 1.099250 |
| C41 | H42 | 1.098159 |
| C41 | H43 | 1.099152 |
| C45 | H48 | 1.099531 |
| C45 | H47 | 1.099519 |
| C45 | H46 | 1.099073 |
| C49 | H50 | 1.097417 |
| C49 | H51 | 1.098967 |
| C49 | H52 | 1.098275 |
| C53 | C56 | 1.529942 |
| C53 | H55 | 1.098905 |
| C53 | H54 | 1.104652 |
| C56 | H59 | 1.099797 |
| C56 | H57 | 1.100255 |
| C56 | H58 | 1.098230 |
| P60 | N63 | 1.692301 |
| P60 | N62 | 1.711084 |
| P60 | N64 | 1.684961 |
| P60 | N61 | 1.570189 |
| N62 | C71 | 1.490262 |
| N62 | C65 | 1.463840 |
| N63 | C68 | 1.457366 |
| N63 | C84 | 1.488147 |
| N64 | C104 | 1.460570 |
| N64 | C97 | 1.462363 |
| C65 | C68 | 1.528083 |
| C65 | H67 | 1.105670 |
| C65 | H66 | 1.099980 |
| C68 | H70 | 1.107497 |
| C68 | H69 | 1.101177 |
| C71 | C76 | 1.539188 |
| C71 | C72 | 1.541668 |
| C71 | C80 | 1.534398 |
| C72 | H74 | 1.099896 |
| C72 | H75 | 1.099173 |
| C72 | H73 | 1.099691 |
| C76 | H78 | 1.099492 |
| C76 | H77 | 1.099605 |
| C76 | H79 | 1.098990 |
| C80 | H83 | 1.098188 |
| C80 | H82 | 1.099284 |
| C80 | H81 | 1.097501 |
| C84 | C93 | 1.538697 |
| C84 | C85 | 1.539086 |
| C84 | C89 | 1.535936 |
| C85 | H88 | 1.100841 |
| C85 | H86 | 1.097652 |
| C85 | H87 | 1.099053 |
| C89 | H90 | 1.098466 |
| C89 | H92 | 1.097496 |
| C89 | H91 | 1.097434 |
| C93 | H95 | 1.099052 |
| C93 | H96 | 1.100134 |
| C93 | H94 | 1.099150 |
| C97 | H99 | 1.098767 |
| C97 | H98 | 1.105792 |
| C97 | C100 | 1.529437 |
| C100 | H102 | 1.099879 |
| C100 | H101 | 1.098337 |
| C100 | H103 | 1.100147 |
| C104 | C107 | 1.528366 |
| C104 | H105 | 1.107599 |
| C104 | H106 | 1.097902 |
| C107 | H108 | 1.099440 |
| C107 | H109 | 1.100011 |
| C107 | H110 | 1.100079 |
| P111 | N115 | 1.683470 |
| P111 | N112 | 1.568654 |
| P111 | N113 | 1.698612 |
| P111 | N114 | 1.712904 |
| N113 | C122 | 1.484574 |
| N113 | C116 | 1.457541 |
| N114 | C135 | 1.492870 |
| N114 | C119 | 1.464643 |
| N115 | C148 | 1.462946 |
| N115 | C155 | 1.462737 |
| C116 | H118 | 1.102228 |
| C116 | C119 | 1.527033 |
| C116 | H117 | 1.107041 |
| C119 | H121 | 1.099518 |
| C119 | H120 | 1.105838 |
| C122 | C127 | 1.541304 |
| C122 | C131 | 1.538793 |
| C122 | C123 | 1.535423 |
| C123 | H124 | 1.097506 |
| C123 | H126 | 1.097107 |
| C123 | H125 | 1.098920 |
| C127 | H130 | 1.100431 |
| C127 | H128 | 1.098617 |
| C127 | H129 | 1.100200 |
| C131 | H133 | 1.099126 |
| C131 | H134 | 1.099853 |
| C131 | H132 | 1.098994 |
| C135 | C136 | 1.533742 |
| C135 | C144 | 1.538716 |
| C135 | C140 | 1.540816 |
| C136 | H137 | 1.097560 |
| C136 | H139 | 1.098061 |
| C136 | H138 | 1.098886 |
| C140 | H141 | 1.099402 |
| C140 | H142 | 1.099490 |
| C140 | H143 | 1.098209 |
| C144 | H147 | 1.098966 |
| C144 | H146 | 1.099357 |
| C144 | H145 | 1.099629 |
| C148 | H150 | 1.098942 |
| C148 | H149 | 1.105364 |
| C148 | C151 | 1.529709 |
| C151 | H154 | 1.098314 |
| C151 | H153 | 1.100163 |
| C151 | H152 | 1.099729 |
| C155 | H156 | 1.098448 |
| C155 | H157 | 1.106425 |
| C155 | C158 | 1.529008 |
| C158 | H160 | 1.098156 |
| C158 | H161 | 1.099923 |
| C158 | H159 | 1.100107 |
| C162 | H164 | 1.098337 |
| C162 | H163 | 1.106768 |
| C162 | C165 | 1.528316 |
| C165 | H168 | 1.098405 |
| C165 | H167 | 1.099983 |
| C165 | H166 | 1.099782 |
Restrictions in the Geometry Optimization
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 95.451841 | -93.349830 | 2.102010 |
| y | 2.685658 | -2.445617 | 0.240041 |
| z | -2.389710 | 1.861169 | -0.528541 |
| μ [Debye] | 5.5428 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 11388.787464 | -11746.108713 | -357.321249 |
| yy | 19397.569030 | -19722.383605 | -324.814575 |
| zz | 18524.439335 | -18861.363383 | -336.924048 |
| xy | -315.366707 | 309.907736 | -5.458970 |
| xz | -61.893413 | 67.308744 | 5.415331 |
| yz | -242.898948 | 245.423324 | 2.524376 |
| 1/3 trace | -339.686624 |
| Anisotropy | 31.720347 |
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 | -4122.203793167 | Eh |
| Empirical dispersive energy correction | -0.195355936 | |
| Multiplicity (from alpha-beta) | 4 | |
| <S^2> | 3.804 | (expected value: 3.750) |
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